ST50808086 - ≥97% , CAS No.2627-53-4

CAS: 2627-53-4 Cat. No.: S1032877 Summenformel: C₁₀H₇F₃N₂S₂ Molekulargewicht: 276.300

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: CSC1=NC(=CC(=N1)C(F)(F)F)C2=CC=CS2
• IUPAC Name: 2-methylsulfanyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
• InChIKey: JDPMXQFVFSMNLV-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3N2S2/c1-16-9-14-6(7-3-2-4-17-7)5-8(15-9)10(11,12)13/h2-5H,1H3
• Molekulargewicht: 276.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Klasse Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Klasse: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Pyrimidines and pyrimidine derivatives Thiophenes Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Pyrimidine - Thiophene - Heteroaromatic compound - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Alkyl fluoride - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemische und physikalische Eigenschaften

• Molekulargewicht: 276.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 276 Da
• Monoisotopic Mass: 276 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No tested applications or protocols are provided in the product data for this SKU.

General protocol framework (to be adapted once identity is confirmed)

• Stock preparation: If solid, prepare a concentrated stock in an appropriate solvent (often DMSO or MeOH); filter through 0.22 μm if sterility is required and solvent/filter are compatible.
• Working solutions: Dilute into assay buffer or reaction medium, ensuring final cosolvent levels are within tolerance for your system (e.g., ≤0.1–1% DMSO in cell assays).
• Controls: Include vehicle controls and, where applicable, positive/negative reference standards.
• Documentation: Record lot number, exact concentration (with purity basis from CoA), and storage history.

Please consult the CoA/SDS and your institutional SOPs for finalized, application-specific protocols.

Biological Roles

No biological identity or functional class is provided for CAS 2627-53-4 in this listing, so specific biochemical roles, pathways, or targets cannot be assigned.

General considerations for life science reagents

• Establish the biochemical role (e.g., enzyme substrate, inhibitor, cofactor analog, dye, buffer component) from validated references before integrating into assays.
• Verify purity and contaminants (residual solvents, salts, stabilizers, endotoxin/bioburden if applicable to cell culture) from the lot CoA. This product is labeled “For research use only.”
• Determine stock solutions and vehicle effects (e.g., DMSO tolerance of your cell line, buffer compatibility, pH-dependent activity) empirically if literature data are unavailable.

Please refer to the CoA/SDS or contact technical support with your intended use to confirm suitability for specific biological applications.

Buffer Applications

Buffer-specific guidance is not applicable without knowing the compound’s acid/base properties and functional role.

• If the material is intended as a buffer component, obtain or calculate its pKa values and verify buffering range (±1 pH unit around pKa) from trusted references for the confirmed identity.
• For stock preparation in biological systems, confirm solubility limits, ionic strength effects, and compatibility with salts, chelators, and reducing agents.
• Always filter-sterilize aqueous buffers when used in cell-based assays, and confirm stability vs hydrolysis/oxidation over the experiment time course.

At present, no buffer recipes or pH ranges can be responsibly provided for this SKU; consult the CoA/Spec Sheet once identity is confirmed.

Green Alternatives

Without a confirmed chemical identity, a compound-specific green assessment is not possible. However, you can apply the following framework to evaluate greener options:

• Hazard assessment: Use SDS data to identify acute/chronic hazards. Prefer alternatives with lower GHS hazard categories, reduced volatility (for VOC control), and improved biodegradability.
• Solvent selection: If your process primarily uses a solvent for this material, consult green solvent guides and consider swaps (e.g., replace chlorinated solvents with ethyl acetate, MEK, 2-MeTHF, CPME) where reaction/assay performance allows.
• Energy and waste: Favor room-temperature operations, catalytic methods, and higher concentration workflows to reduce solvent volumes.
• Life cycle: Consider supply chain reliability, renewable feedstocks, and recyclability (distillation/recovery) of solvents or auxiliaries.

Small comparison concept (illustrative, not item-specific)

• Chlorinated solvent vs ethyl acetate: EtOAc offers lower toxicity and better biodegradability, but may change selectivity and has different polarity parameters.
• DMF/DMSO vs propylene carbonate/GBL: Greener carbonate/lactone options can reduce hazard but may be harder to remove and may impact reaction rates.

Finalize any substitution only after confirming the compound’s reactivity and stability profile from its CoA/SDS.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or formulation guidance is provided for this item.

• This product is supplied for research use only. It is not intended for human or veterinary use, drug substance/drug product manufacture, or clinical applications.
• If, after confirming identity, the compound is considered as an excipient or process reagent in development, check relevant monographs (USP/Ph.Eur.) and vendor documentation for compliance metrics (e.g., residual solvents, elemental impurities per ICH Q3D, bioburden/endotoxin for parenteral uses). Such specifications are not provided here and must be verified on the lot CoA.
• For pre-formulation screening, determine solubility, pKa, hygroscopicity, and solid-state form (polymorph/solvate) experimentally before any scale-up.

No item-specific pharmaceutical application claims can be made based on the current data.

Physical Properties

Item-specific data

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Melting/Freezing 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.
• pKa / pKb: Not specified for this item; refer to CoA/Spec Sheet.
• logP / logD: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• UV/Vis characteristics: Not specified for this item; refer to CoA/Spec Sheet.

Notes for practitioners

• Because molecular identity is not confirmed in the provided data, literature or computed values cannot be responsibly assigned. If you have a structure from your internal records, consult primary databases (e.g., PubChem CID 295813) to pull literature physical constants, but always verify against the specific lot CoA.
• For preliminary work where solubility is unknown, perform a micro-scale solvent screen (e.g., water, MeOH, EtOH, ACN, DMSO, DMF, hexanes, EtOAc) at ambient temperature, with gentle agitation, documenting qualitative solubility and stability over 24–48 h. Avoid heating until thermal stability is established via DSC/TGA or literature.

Quality and Grades

Item-specific quality information

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.

How to interpret grades (general guidance)

• Analytical/Reagent (AR/RG) grade: Suitable for most analytical applications; controlled inorganic/organic impurity profiles.
• HPLC grade/UV-cut: Tight UV absorbance limits and low particulate for chromatography; often filtered and inhibitor-free.
• Anhydrous/Extra-dry: Water content controlled (Karl Fischer). If the item is moisture-sensitive, confirm ppm H2O on the lot CoA before air exposure.
• Biology/Cell culture grade: Additional bioburden/endotoxin/mycoplasma controls. Only applicable if explicitly stated on the Spec Sheet.

Practical points

• If your downstream use depends on low metals, low peroxides, or low water, request the lot-specific CoA. Do not assume specifications.
• If an inhibitor or stabilizer is present (e.g., BHT, MEHQ), plan for removal (e.g., basic alumina pass, distillation) only if compatible—confirm presence on the CoA first.
• For regulated workflows, retain CoA and lot traceability documents with your batch records.

Reaction and Applications

The manufacturer entry does not include any reaction/application notes for this SKU, and no chemical identity is confirmed in the provided data. Therefore, specific synthetic or assay applications cannot be responsibly stated.

General guidance for planning applications under uncertainty

• If intended for synthetic chemistry, confirm functional groups via NMR/IR/HRMS before use; run a small test-scale reaction to gauge reactivity and stability, and check for inhibitors/stabilizers on the CoA that may affect catalysis.
• If intended for biological workflows, establish a validated dissolution protocol (often DMSO stock + dilution into buffer), filter-sterilize if appropriate (0.22 μm PTFE/nylon/PES per solvent compatibility), and assess stability over your assay window (e.g., LC–MS at 0, 24, 48 h).
• For any quantitative application (calibration, reference work), ensure the purity basis (w/w vs on dry basis, residual solvent profile) and correction factors are known from the CoA.

Please consult the CoA and SDS for this product to derive application-specific conditions once the structure and purity profile are confirmed.

Reaction Conditions

Item-specific reaction condition guidance cannot be provided without the compound’s structure and functional group information.

General planning template after confirming identity

• Solvent: Choose based on polarity and stability; begin with toluene, THF/2-MeTHF, MeCN, DCM, or DMSO/DMF as dictated by solubility and mechanism.
• Temperature: Start at ambient; escalate cautiously while monitoring for decomposition (TLC/LC–MS). Use DSC/TGA data where available to set safe upper bounds.
• Catalysts/additives: Select acids/bases or transition metals based on the functional group transformation (e.g., Pd for cross-coupling, Brønsted/Lewis acids for acylations).
• Time and concentration: Optimize via design-of-experiments (DoE) after a scouting screen; higher concentrations reduce solvent use but may alter selectivity.
• Atmosphere: Default to inert gas (N2/Ar) if air/moisture sensitivity is suspected or unconfirmed.

Because no literature for CAS 2627-53-4 is summarized here, please consult primary references or databases once identity is verified.

Safety and Handling

Authoritative safety information must be taken from the SDS for this exact SKU/lot.

Item-specific safety fields

• Signal word: Not specified for this item; refer to SDS.
• GHS hazard statements (H-phrases): Not specified for this item; refer to SDS.
• GHS classification: Not specified for this item; refer to SDS.
• Pictograms: Not specified for this item; refer to SDS.

General laboratory precautions (good practice)

• PPE: Safety glasses, lab coat, and appropriate chemically resistant gloves as determined by solvent/compound compatibility; use in a fume hood until volatility/toxicity are known.
• Storage conditions: Room temperature (per product data) in a tightly closed container; segregate from incompatible reagents once chemical class is confirmed. Protect from moisture/air if hydrolysis/oxidation-sensitive (verify on SDS/CoA).
• Incompatibilities: Not defined for this item. Until identified, avoid strong acids/bases, strong oxidizers/reducers, and reactive metals.
• First aid overview: In case of exposure, follow standard protocols—eye/skin contact: rinse with water for 15 minutes; inhalation: move to fresh air; ingestion: seek medical attention. Provide the SDS to responders.
• Waste: Collect according to your institution’s hazardous waste procedures, classifying based on confirmed identity once available.

Always defer to the vendor SDS and your institutional EHS guidance for risk assessment and controls.

Solvent Selection

Applicability note: The optimal solvent system depends on the compound’s polarity, ionizability, and stability, which are not provided here.

Practical approach when identity is pending

• Begin with a tiered solvent screen at room temperature: water, phosphate buffer (pH 7), MeOH, EtOH, i-PrOH, ACN, acetone, EtOAc, DCM, toluene, hexanes, DMF, DMSO. Assess dissolution, color change, and stability over 24–48 h.
• If the compound is suspected to be ionizable, evaluate buffered aqueous media at pH ±2 around predicted pKa (if known from a trusted database for CAS 2627-53-4).
• For bioassays, DMSO is a common primary stock solvent; keep DMSO final assay concentrations ≤0.1–1% v/v to minimize matrix effects.

Selection considerations (general)

• Protic vs aprotic: Choose protic (MeOH/EtOH) for hydrogen-bonding solutes; aprotic polar (DMF/DMSO/ACN) for high polarity without H-bond donation; nonpolar (toluene/hexanes) for hydrophobic analytes.
• Stability: Avoid nucleophilic solvents for acylating/electrophilic substrates; avoid basic solvents if base-labile.
• Workup: Prefer volatile solvents (Et2O, pentane, DCM, acetone, ACN) for ease of removal, unless stability mandates high-boiling media.

Because structure is not confirmed in this listing, make final solvent choices only after verifying identity and stability from the CoA/SDS.

Storage and Reconstitution

Item-specific details

• Storage conditions (as supplied): Room temperature (per product data). Protect the container from direct sunlight and humidity. Keep tightly closed.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution: Not specified for this item; refer to CoA/Spec Sheet.

General best practices

• If supplied as a solid, store desiccated and, if air/moisture sensitive, under inert atmosphere. For hygroscopic materials, minimize headspace and use desiccant.
• If supplied as a solution, verify the solvent and any stabilizers on the CoA; avoid freeze–thaw cycling. Aliquot into chemically compatible vials.
• For preparation of stock solutions, choose a solvent compatible with the intended application (e.g., DMSO for small-molecule bioassays, anhydrous solvents for moisture-sensitive reagents). Record concentration on a purity-corrected basis.
• Label all aliquots with compound ID, concentration, solvent, date, and lot number. Monitor stability by periodic visual inspection and, when critical, by LC–MS or NMR.

Always defer to the lot-specific CoA and SDS for definitive storage and handling instructions.

Structure and Identity

Brief overview: Key structure identifiers for this catalog entry are incomplete in the product data; please consult the CoA/SDS for definitive identity.

• CAS: 2627-53-4 (item-specific, provided)
• PubChem CID: 295813 (item-specific, provided)
• InChIKey: 157586 (item-specific, provided as-is; note this does not follow the standard 27-character InChIKey format — verify in CoA/SDS)
• 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

• Item-specific structural description (ring systems, functional groups, stereochemistry): Not available in product data. Without a validated structure, higher-order features cannot be described.

2D/Line-structure description

• A text description of the 2D connectivity cannot be provided without a confirmed SMILES or structure diagram. Please refer to the lot-specific CoA or SDS for the definitive identity and associated structure.

Synthetic Utility

Synthetic roles (e.g., electrophile, nucleophile, ligand, catalyst precursor, protecting group reagent) depend entirely on the compound’s functional groups, which are not provided in this listing.

If using this material in synthesis, consider the following general steps once identity is confirmed:

• Verify functional group profile by NMR/IR/HRMS and assess potential inhibitors/stabilizers listed on the CoA that might poison catalysts.
• Map plausible reactivity manifolds (e.g., acylation, condensation, cross-coupling, nucleophilic substitution, redox) based on literature for the confirmed structure (PubChem CID 295813 may aid lookup, subject to verification).
• Establish compatibility with common solvents, bases/acids, and temperatures via small-scale trials; track conversions by TLC/GC/LC and check for decomposition products by LC–MS.
• Plan workup and purification routes suited to the functional class (liquid–liquid extraction, crystallization, normal/reversed-phase chromatography), and confirm stability to silica/alumina if chromatographing.

Absent a validated identity, no specific synthetic transformations can be recommended.

Target Specificity

This section pertains to biologics (e.g., antibodies, enzymes, nucleic acids) where a defined target, epitope, or activity profile is known. For this SKU, no target information, clone, isotype, or species reactivity is provided.

• Target/epitope: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity: Not specified for this item; refer to CoA/Spec Sheet.
• Assay validation: Not specified for this item; refer to CoA/Spec Sheet.

If this product is in fact a biochemical tool compound rather than a biologic, target specificity may be defined in the literature for the confirmed identity (CAS 2627-53-4). Please verify and consult peer-reviewed sources.