Flutemetamol , CAS No.637003-10-2

CAS: 637003-10-2 Cat. No.: F669067 Summenformel: C14H11FN2OS Molekulargewicht: 274.32 PubChem CID: 10107393
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Synonyms
Flutemetamol | [3H]-Flutemetamol | 2-[3-Fluoro-4-(methylamino)phenyl]-6-hydroxybenzothiazole | 0F3M7032P5 | UNII-0F3M7032P5 | 2-(3-Fluoro-4-(methylamino)phenyl)-1,3-benzothiazol-6-ol | 2-(3-fluoro-4-(methylamino)phenyl)benzo[d]thiazol-6-ol | BDBM50481120
Storage
Room temperature
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1mg
F669067-1mg
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F669067-5mg
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Literaturbeleg

In 0 peer-reviewten Publikationen zu Chromatographie, organischer Synthese und Kreuzkupplungsreaktionen zitiert.

Spezifikationen

Synonyme
Flutemetamol | [3H]-Flutemetamol | 2-[3-Fluoro-4-(methylamino)phenyl]-6-hydroxybenzothiazole | 0F3M7032P5 | UNII-0F3M7032P5 | 2-(3-Fluoro-4-(methylamino)phenyl)-1,3-benzothiazol-6-ol | 2-(3-fluoro-4-(methylamino)phenyl)benzo[d]thiazol-6-ol | BDBM50481120
Storage
Room temperature
Produkteigenschaften
ALogP
3.8
Namen und Kennungen
Kanonisches Lächeln
CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)F
IUPAC Name
2-[3-fluoro-4-(methylamino)phenyl]-1,3-benzothiazol-6-ol
InChIKey
VVECGOCJFKTUAX-UHFFFAOYSA-N
INCHI
1S/C14H11FN2OS/c1-16-11-4-2-8(6-10(11)15)14-17-12-5-3-9(18)7-13(12)19-14/h2-7,16,18H,1H3
Isomere SMILES
CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)F
PubChem CID
10107393
Molekulargewicht
274.32

Dokumentation

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Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganoheterocyclic compounds
KlasseBenzothiazoles
SubclassNot available
Intermediate Tree Nodes Not available
Direct ParentBenzothiazoles
Alternative Parents Phenylalkylamines  Aniline and substituted anilines  Secondary alkylarylamines  Fluorobenzenes  1-hydroxy-2-unsubstituted benzenoids  Aryl fluorides  Thiazoles  Heteroaromatic compounds  Azacyclic compounds  Organooxygen compounds  Organofluorides  Hydrocarbon derivatives  
Molecular FrameworkAromatic heteropolycyclic compounds
Substituents 1,3-benzothiazole - Aniline or substituted anilines - Phenylalkylamine - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azole - Thiazole - Azacycle - Secondary amine - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
BeschreibungThis compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
External Descriptors Not available
3D-Struktur
Interaktives chemisches Strukturmodell





Zugehörige Ziele (menschlich)
APP Tclin Amyloid-beta A4 protein (2 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
APP Tclin Amyloid-beta A4 protein (8510 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Wirkungsmechanismen
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Molekulargewicht274.320 g/mol
XLogP33.800
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass274.058 Da
Monoisotopic Mass274.058 Da
Topological Polar Surface Area73.400 Ų
Heavy Atom Count19
Formal Charge0
Complexity320.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Lösungsrechner
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Application Protocols

No tested application protocols are provided in the Product Data for this item. The following general protocols are typical for small-molecule handling in discovery and analytical laboratories and should be adapted to your system.

  • Preparation of stock solutions:
    • Weigh compound quickly in a low-humidity environment.
    • Dissolve in dry DMSO to 10–50 mM; vortex and sonicate gently if needed.
    • Optional: Clarify by centrifugation and/or 0.2 µm PTFE filtration.
  • Working solutions for biochemical assays:
    • Prepare serial dilutions in DMSO (10× or 100×) and spike into buffer to achieve final DMSO ≤0.5–1% v/v.
    • Include vehicle controls and, if applicable, known positive/negative controls.
  • LC/LC–MS method development:
    • Column: C18, 1.7–3 µm, 2.1 mm ID.
    • Mobile phase A: water + 0.1% formic acid; B: acetonitrile + 0.1% formic acid.
    • Gradient: 5–95% B over 5–10 min at 0.3 mL/min; adjust as needed for retention and peak shape.
    • Detection: UV scan (200–400 nm) and MS in ESI±; optimize source based on response.
  • Stability checks:
    • Assess bench-top and autosampler stability (4–24 h) and freeze–thaw tolerance by replicate injections.
    • Protect from light if aromatic chromophores are suspected; use amber vials.

All parameters above are general guidelines; validate for your lot and application.

Biological Roles

Item-specific biological characterization is not included in the Product Data. The following contextual notes are provided for researchers planning biochemical studies; they are general and should not be taken as product specifications or performance claims.

  • Probe usage: Small molecules in this chemical space are often evaluated as chemical probes in biophysical and biochemical assays, including binding to protein targets or aggregates, fluorescence-based detection, or displacement assays. Any target interactions for this item must be confirmed experimentally in your system.
  • Assay design: Establish binding via orthogonal methods (e.g., fluorescence/turbidity controls, SPR/ITC/MST) to rule out artifacts due to aggregation or autofluorescence. Determine KD or IC50 under well-controlled conditions, accounting for DMSO percentage and nonspecific binding to plastics.
  • ADME-relevant properties: If biological assays are envisaged, characterize lipophilicity (logD), solubility (kinetic vs thermodynamic), and chemical stability (pH/light) to understand potential nonspecific interactions. These parameters are not specified for this item and must be determined by the user.
  • Controls: Include well-characterized positive and negative controls relevant to your biological hypothesis. Perform concentration–response curves across at least 8–12 points with replicates to ensure robust curve fitting.

Important: No medical or clinical claims are made for this product. Use is restricted to research and laboratory investigations. Any literature-reported biological role should be independently verified with this supplied material and lot.

Buffer Applications

This product is a research small molecule and is not a buffering agent. Traditional buffer formulation guidance (e.g., phosphate, Tris, HEPES) is not directly applicable.

Practical guidance for using this compound in buffered systems (general best practices):

  • Stock solutions: Prepare concentrated stocks in DMSO, ethanol, or acetonitrile. Filter sterilize (0.2 µm PTFE) if sterility is required, and verify compound stability to filtration.
  • Dilution into buffer: Add stock solutions slowly to vigorously stirred buffer to avoid local supersaturation and precipitation. Maintain final organic cosolvent typically ≤0.5–1% v/v, as permitted by your assay.
  • Common assay buffers: PBS, HEPES, or Tris-based buffers with 0.01–0.05% Tween-20 can reduce nonspecific adsorption for hydrophobic analytes. Confirm compatibility with your detection method (e.g., MS suppression by detergents).
  • pH and ionic strength: Optimize for target biology. For ionizable analytes, monitor apparent solubility across pH to prevent precipitation during titrations.
  • Light/oxidation: If the analyte shows UV/vis absorbance or is suspected to be photosensitive, work under subdued light and consider adding inert atmosphere during extended incubations.

Note: No item-specific buffer recipes or pKa values are provided here. For definitive preparation and compatibility, determine solubility and stability empirically under your assay conditions.

Green Alternatives

While item-specific solvent and process details are not provided, greener choices can often be implemented in common handling and analytical steps for small organic research compounds.

Greener handling options (general recommendations):

  • Stock solutions: Prefer ethanol or water–ethanol cosolvent systems when solubility and assay tolerability permit, instead of DMF or high percentages of acetonitrile.
  • Chromatography: Use water-rich gradients and consider methanol in place of acetonitrile when equivalent separation is achievable; methanol is generally considered to have a lower supply risk and favorable environmental profile.
  • Sample preparation: Adopt microscale workflows (96/384-well) to minimize solvent consumption and waste.
  • Work-up and cleaning: Choose aqueous detergents and minimize halogenated solvent use. When halogenated solvents are unavoidable (e.g., for certain extractions), segregate waste streams meticulously to facilitate compliant disposal.

Illustrative comparison (general; not item-specific):

  • DMSO vs DMF for stock preparation: DMSO typically offers comparable solubilization power with a more favorable toxicological profile; prefer DMSO where compatible with the assay.
  • Methanol vs acetonitrile in LC: Methanol is often greener and lower cost; however, viscosity and backpressure may increase—adjust column temperature/flow accordingly.

Note: Implement greener choices only after confirming that they do not compromise compound stability, solubility, or analytical performance for your specific application.

Pharmaceutical Uses

No pharmacopeial grade, excipient status, or formulation role is specified in the Product Data for this item. Consequently, it should not be used for human or veterinary applications. For research use only.

Research and development context (general):

  • Analytical reference standard: Can serve in method development and system suitability testing for chromatographic and mass spectrometric assays within pharmaceutical R&D labs, provided identity and purity are confirmed.
  • Impurity/degradation profiling: Where structurally relevant, may be used as a comparator to evaluate potential process impurities or degradation pathways during stress testing.
  • Preformulation studies: If biological experiments are planned, determine solubility across pH, cosolvent tolerance, and stability to light/oxidants to inform assay medium selection. None of these parameters are specified for this item and should be generated in-house.
  • Regulatory note: This product is not accompanied by GMP documentation, pharmacopoeial monographs, or lot release testing for clinical use. Do not incorporate into clinical materials or diagnostic products.

Documentation: Ensure traceability using CAS (637003-10-2) and the lot-specific CoA. Archive spectral and chromatographic data generated in-house for audit readiness within GLP/GMP-adjacent research environments.

Physical Properties

Item-specific physicochemical specifications were not included in the Product Data for SKU F669067.

  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Melting point: Not specified for this item; refer to CoA/Spec Sheet.
  • Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
  • Density: Not specified for this item; refer to CoA/Spec Sheet.
  • Solubility: Not specified for this item; refer to CoA/Spec Sheet.
  • logP/logD: Not specified for this item; refer to CoA/Spec Sheet.
  • pKa: Not specified for this item; refer to CoA/Spec Sheet.
  • Refractive index/UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/contextual, not item specification):

  • Library-type, aromatic small molecules are commonly handled as solids with stock solutions prepared in high-boiling polar aprotic solvents (e.g., DMSO) or miscible organics (e.g., acetonitrile, ethanol) for bioassay and chromatography workflows.
  • When developing analytical methods (HPLC/UPLC), begin with acetonitrile/water (0.1% formic acid) or methanol/water gradients and adjust based on retention and peak shape.
  • Confirm polymorphic form, solvate content, and water content (KF) on receipt if your application is content-uniformity critical; refer to the CoA.

Important: Do not treat any of the general statements above as specifications. For definitive qualitative and quantitative properties of this specific item/lot, consult the CoA/Spec Sheet and SDS.

Quality and Grades
  • Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.

How to interpret grade and purity when provided (general guidance):

  • Screening/library grade: Typically intended for discovery biology, binding assays, and method development. Verify identity (NMR/HRMS) and purity (HPLC/UPLC-UV/ELSD/MS) against your acceptance criteria.
  • Analytical reference grade: Emphasizes high chemical purity and documented impurity profile; often accompanied by a detailed CoA including chromatograms.
  • Stabilizers/salt forms: If the molecule is supplied as a specific salt or with stabilizers, this will affect assay preparation (molarity corrections) and storage. Any stabilizer use would be explicitly listed on the CoA—none are claimed here.

Recommended incoming QC (best practices):

  • Identity: 1H NMR, HRMS (ESI±), and, if available, a match to a certified reference standard or authenticated spectrum.
  • Purity: Reversed-phase UPLC at two orthogonal gradients and wavelengths; consider LC–MS for non-UV-active impurities.
  • Water/residual solvents: Karl Fischer and GC headspace as required for formulation-sensitive work.

Documentation and traceability:

  • Always cross-check CAS (637003-10-2) and any external identifiers with the lot-specific CoA to confirm that salt/isotopic composition and stereochemistry (if any) match your needs.
Reaction and Applications

Manufacturer application text was not provided for this item. In the absence of item-specific application notes, the following use-cases reflect typical roles for research small molecules like this entry.

  • Reference and controls: Use as a characterized small-molecule standard for LC/LC–MS method development, retention time locking, and instrument suitability tests in discovery programs.
  • Binding/biophysical studies: Suitable for in vitro binding screens (e.g., fluorescence displacement, SPR, MST) once solubility and stability are established. Ensure DMSO control and confirm the absence of assay interference (inner-filter effects, aggregation) using orthogonal readouts.
  • Probe development workflows: The compound may serve as a parent scaffold in SAR studies or as a competitor/benchmark in receptor or protein aggregate binding assays (as applicable to your research context). Validate target engagement biochemically before advancing to complex systems.
  • Radiochemical/derivatization method development: If your research involves isotopic labeling or analytical tagging of related scaffolds, this molecule can function as a non-radioactive surrogate for optimizing purification and detection conditions. Do not infer radiolabeling suitability for this item without consulting primary literature and the CoA.

Practical tips:

  • Verify identity and purity upon receipt; minor impurities can confound SAR and binding data.
  • Establish solution stability (bench-top and autosampler) before long analytical sequences; light protection may be prudent for aromatic systems.
  • Use analytical grade solvents and low-binding plastics or silanized glassware to reduce adsorption losses.
Reaction Conditions

No reaction condition recommendations are item-specific for this product, as it is provided as a finished research compound rather than a reagent. If you plan to derivatize or use it as a synthetic substrate, first obtain the definitive structure and functionality from the CoA/Spec Sheet.

General method-development heuristics (literature-style, not item specifications):

  • Solvents: Begin with dry DMSO, DMF, acetonitrile, 2-MeTHF, or toluene depending on solubility and nucleophilicity/electrophilicity of the reactive site(s).
  • Bases/acids: For N-/O-acylations or alkylations, consider DIPEA, K2CO3, or Cs2CO3; for coupling reactions, typical systems include Pd-catalyzed cross-couplings with phosphine ligands under inert atmosphere.
  • Temperatures: Screen 20–100 °C depending on solvent boiling points and substrate stability; employ microwave heating cautiously for lab-scale scouting.
  • Atmosphere: Use inert gas (N2/Ar) when handling air-/moisture-sensitive transformations; rigorously dry glassware and solvents.
  • Workup: Quench carefully; remove high-boiling solvents under reduced pressure at ≤40 °C if stability is uncertain. Employ liquid–liquid extraction mindful of partitioning behavior of polyaromatics/heteroaromatics.

Reminder: None of the above constitutes a recommendation specific to this item. Establish feasibility on milligram scale and confirm integrity of the starting material and products by NMR/HRMS before scale-up.

Safety and Handling

Safety data specific to this catalog item were not provided in the Product Data and may vary by lot. Always consult the SDS for authoritative guidance.

  • GHS classification: Not specified for this item; refer to SDS.
  • Signal word / H-statements / pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice for small organic molecules):

  • Engineering controls: Handle in a chemical fume hood to avoid inhalation of dusts/aerosols. Ensure adequate local exhaust during weighing and solution preparation.
  • Personal protective equipment: Laboratory coat, nitrile gloves, splash-resistant safety glasses. Upgrade to chemically resistant gloves and face protection if risk of splashes at scale.
  • Avoid: Inhalation of dust, skin/eye contact, and ingestion. Prevent environmental release; collect waste in labeled organic waste streams.
  • Incompatibilities: Unknown for this item; in the absence of specific information, segregate from strong oxidizers and strong acids/bases. Do not heat to decomposition without assessing thermal behavior (DSC/TGA).
  • First aid (overview; defer to SDS): Move exposed person to fresh air for inhalation; flush eyes/skin with water for at least 15 minutes for contact; seek medical attention if symptoms persist.
  • Fire safety: Treat as a combustible organic solid. Use CO2, dry chemical, or foam as appropriate. Avoid high-temperature decomposition and combustion products.

Waste and spill response:

  • Small spills: Gently sweep/absorb with inert material while minimizing dust; dispose via approved chemical waste.
  • Decontaminate surfaces with appropriate solvent, observing flammability and ventilation requirements.
Solvent Selection

Item-specific solubility data are not provided in the Product Data. The following guidance reflects common practice for handling small, aromatic research compounds in discovery and analytical workflows.

  • Primary stock solvent (typical): DMSO for high-concentration stocks (e.g., 10–50 mM). Verify clarity and stability; warm gently (≤40 °C) and sonicate if needed. Filter through 0.2 µm PTFE if particulate persists.
  • Secondary solvents: Acetonitrile or methanol for LC method development; ethanol for bioassays requiring lower toxicity solvents; DMF only if necessary due to higher toxicity and handling burden.
  • Aqueous compatibility: Prepare aqueous working solutions by serial dilution from DMSO/MeCN stocks into buffer with vigorous mixing. Keep final DMSO ≤0.5–1% v/v for cell-free enzyme assays and ≤0.1–0.5% v/v for sensitive cell-based readouts, as permitted by the assay design.
  • Solvent polarity and selection:
    • Polar aprotic (DMSO, DMF, MeCN): maximize solubility of many aromatic heterocycles and amines.
    • Protic (MeOH, EtOH): may reduce aggregation and improve injection reproducibility in LC; consider when MS ionization requires protic environment.
  • LC considerations: Start with water/MeCN (0.1% formic acid) gradients; switch to MeOH if retention is too low or ionization is suppressed. Assess peak tailing; add basic or acidic modifiers as needed based on analyte ionization behavior.

Note: Confirm solvent compatibility with your downstream biology/analytics and verify solubility/chemical stability experimentally for your specific lot.

Storage and Reconstitution
  • Storage conditions (as provided): Room temperature.
  • Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
  • Appearance: Not specified for this item; refer to CoA/Spec Sheet.

Best practices (general recommendations for small organic solids):

  • Keep container tightly closed in a dry place. Use desiccation (silica gel or molecular sieves) if ambient humidity is high. Avoid prolonged exposure to air if the compound is hygroscopic or oxidatively sensitive (verify experimentally).
  • Protect from light as a precaution for aromatic compounds with potential chromophores; store in amber glass where feasible.
  • Minimize headspace to limit oxidative degradation; consider inert gas backfill for long-term storage if sensitivity is suspected.

Reconstitution guidance (solution preparation):

  • Prepare concentrated stock solutions in DMSO, acetonitrile, or ethanol based on observed solubility. Record solvent lot and preparation date.
  • For long-term solution storage, aliquot into amber vials to avoid repeated freeze–thaw. Store frozen (e.g., −20 to −80 °C) unless stability data indicate room-temperature tolerance in solution. Solution stability is not specified and must be determined by the user.
  • Before use, equilibrate frozen aliquots to room temperature, vortex to homogeneity, and visually inspect for precipitation or discoloration.

Note: The recommendations above are general and not item-specific specifications. For authoritative storage, stability, and handling instructions for your lot, consult the CoA and SDS. For research use only.

Structure and Identity

Brief overview: Flutemetamol is supplied as a research-use small molecule entry within our small-molecule/compound library category. Item-specific structural identifiers were not provided in the Product Data; consult the CoA/Spec Sheet for definitive identifiers.

  • SKU: F669067
  • Product name: Flutemetamol
  • CAS: 637003-10-2
  • PubChem CID: 10107393 (literature identifier)
  • InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
  • SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.

Structural features (general, literature context):

  • Flutemetamol is described in the literature as a small, aromatic organic molecule designed as a chemical probe; detailed functional groups, ring systems, and stereochemistry should be confirmed from primary references or the CoA/Spec Sheet for this specific lot.

2D structure description (general):

  • Without a provided SMILES or structural diagram, a definitive atom-by-atom 2D description cannot be rendered here. For precise depiction suitable for ELN registration and analytical method development, please retrieve the structure block (molfile/SDF) from PubChem CID 10107393 or the product’s CoA/Spec Sheet.

Notes:

  • Always reconcile external/literature identifiers with the supplied batch documentation (CoA) to ensure exact match of salt form, isotopic composition, and stereochemical configuration, if applicable.
Synthetic Utility

This catalog entry is supplied as a discrete research compound rather than a generic building block. No specific functional-group content, reactivity profile, or salt/isotope form is provided in the Product Data, so no item-specific synthetic reactivity claims can be made.

General considerations if derivatization is contemplated in a research setting:

  • Functional group assessment: Obtain the verified structure from the CoA/Spec Sheet or primary databases (e.g., PubChem CID 10107393). Identify potential handles (e.g., aryl halides, phenols/amines, heterocycles) that could enable cross-coupling, acylation/alkylation, or late-stage functionalization.
  • Protecting-group strategy: If multiple nucleophilic/acidic sites exist, plan orthogonal protection to enable selective transformations. Confirm stability toward acids/bases and oxidants before route selection.
  • Analytical support: Track reactions by UPLC–MS using two orthogonal gradients; record UV spectra to monitor potential isomerization or decomposition.
  • Purification: Anticipate the need for reversed-phase preparative HPLC for polar/ionizable derivatives; normal-phase chromatography may suit neutral, lipophilic congeners.

Caveat:

  • Without confirmed structure and functional groups from the CoA, do not assume compatibility with specific named reactions or conditions. Establish small-scale feasibility screens first and fully characterize intermediates and products (NMR, HRMS, purity by LC).
Target Specificity

No target, antigen, or biochemical specificity is specified in the Product Data for this item.

  • Target/epitope: Not specified for this item; refer to CoA/Spec Sheet and primary literature as applicable.
  • Species reactivity/clone/isotype: Not applicable; this is a small-molecule product, not an antibody.

Notes:

  • If using this compound as a chemical probe or competitor in binding assays, independently establish specificity and selectivity using orthogonal biophysical methods and appropriate counterscreens (e.g., off-target proteins, aggregate-sensitive assays).
  • Report binding parameters (KD/IC50) with full assay conditions (buffer, temperature, DMSO %, protein source) for reproducibility; these values are user-generated and context-dependent.

Häufig gestellte Fragen

How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 637003-10-2, the molecular formula is C14H11FN2OS, and the molecular weight is 274.32 g/mol. InChIKey VVECGOCJFKTUAX-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

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