Stk367381 - ≥95% , CAS No.56670-83-8

CAS: 56670-83-8 Cat. No.: S1041377 Fórmula: C₁₄H₈O₆S Peso molecular: 304.280

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)S(=O)(=O)O)O
• IUPAC Name: 1-hydroxy-9,10-dioxoanthracene-2-sulfonic acid
• InChIKey: OAJSTIHCWHYVKO-UHFFFAOYSA-N
• INCHI: 1S/C14H8O6S/c15-12-7-3-1-2-4-8(7)13(16)11-9(12)5-6-10(14(11)17)21(18,19)20/h1-6,17H,(H,18,19,20)
• Peso molecular: 304.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Sulfonyls Organosulfonic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - 1-hydroxy-4-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous acid - Ketone - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

Propriedades químicas e físicas

• Peso molecular: 304.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 304.004 Da
• Monoisotopic Mass: 304.004 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 563.000
• 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

Item-specific, tested protocols:

• None provided for this product. No validated use-cases (e.g., WB, IHC, IF, enzymatic assays) are supplied in the Product Data.

General handling protocol for small-molecule screening stocks (literature/general):

• Weighing: Allow vial to equilibrate to room temperature in a desiccator before opening to minimize moisture condensation. Tare a clean microtube or use gravimetric dosing.
• Stock preparation: Attempt a 10–50 mM solution in anhydrous DMSO. Vortex and sonicate as needed. If undissolved, trial DMF or co-solvent mixtures. Filter (0.2 μm PTFE) if particulates remain.
• Aliquoting: Dispense single-use aliquots to minimize freeze-thaw and headspace. Label with compound ID, lot, concentration, solvent, and date.
• Assay dilution: Dilute into buffer or media to the desired working concentration, ensuring the final co-solvent content is within assay tolerance. Mix gently to avoid precipitation; inspect visually or by light scattering.
• Stability check: Re-inject a diluted sample by LC at t0 and after the assay window to confirm chemical integrity.

For any specific assay or target-related protocol, consult internal SOPs and validate conditions with controls.

Biological Roles

Item-specific biological information:

• None provided for this item. No target, pathway, or mechanism data are available in the supplied Product Data.

General context (literature/general):

• Small-molecule catalog compounds positioned for life-science research are commonly used as chemical tools in exploratory studies, assay development, or as starting points for structure–activity relationship (SAR) work. Without a disclosed structure, no inference about endogenous roles, metabolism, or pathway interactions can be made.
• If structural data become available, cheminformatics can be used to predict potential bioactivity profiles (e.g., similarity to known ligands, PAINS filters, calculated physicochemical properties such as cLogP, TPSA, and ionization state at physiological pH). These are only hypothesis-generating and must be validated experimentally.

Recommendations:

• Treat Stk367381 strictly as a research chemical. Validate any observed biological effect with orthogonal assays and control compounds.
• Assess potential assay interference (fluorescence, redox activity, detergent-like behavior) early using counter-screens.

Note:

• No medical or clinical claims are made or implied. All uses are limited to laboratory research by qualified personnel.

Buffer Applications

• This product is not presented as a buffering reagent, and no acid/base identity or pKa information is provided.
• Therefore, it is not typically applicable for preparing defined buffer systems. If the compound must be used in buffered assays, select the buffer system independently (e.g., phosphate, HEPES, MOPS) based on your biology, and then evaluate compound solubility and stability in that buffer with appropriate co-solvent (often ≤1–2% DMSO).

Practical notes (general):

• Pre-screen for precipitation upon dilution from DMSO into the chosen buffer at working concentration.
• Monitor compound integrity over time in buffer by LC or UV-Vis if applicable.

Item-specific buffer specifications: Not specified for this item; refer to CoA/Spec Sheet.

Green Alternatives

Because the specific structure and synthetic context of Stk367381 are not provided, green-chemistry guidance focuses on general best practices for handling small-molecule research compounds.

General greener choices (literature/general):

• Solvent hierarchy: Prefer water, ethanol, isopropanol, and ethyl acetate where functionally equivalent; avoid chlorinated solvents unless required for performance.
• Screening stocks: Use minimal DMSO volumes at the highest practical concentration to reduce solvent consumption; consider bio-based DMSO alternatives only if validated for your assay.
• Reaction development (if compound is used as substrate/intermediate): Consider 2-MeTHF or CPME as greener replacements for THF/ethers; EtOAc or IPAc in place of toluene/hexanes.
• Energy efficiency: Conduct operations at ambient temperature/pressure where possible; avoid extended reflux or cryogenic conditions without necessity.
• Waste minimization: Adopt microscale assay volumes and parallel screening plates to reduce both chemical and plastic waste.

Trade-offs to note:

• Greener solvents can alter solubility and reaction/assay outcomes; verify performance and stability by analytical testing.
• Water/ethanol systems may increase hydrolysis or degrade moisture-sensitive chemotypes—validate stability before adoption.

Documentation:

• Record solvent choices, waste quantities, and outcomes to facilitate greener continuous improvements. For this specific item, consult the CoA before committing to any large-scale use or process.

Pharmaceutical Uses

Item-specific pharmacopeial/formulation status:

• Not specified for this item; refer to CoA/Spec Sheet. No information is provided indicating compliance with USP/EP/JP or use as an excipient.

General, non-clinical context:

• Small-molecule screening compounds are sometimes used in pharmaceutical R&D as reference materials, analytical standards, or tool compounds in preclinical research. Any such use requires internal qualification of identity, purity, and stability. This product is for research use only and is not intended for human or veterinary use.

Formulation considerations (general):

• If a solution is required for in vitro testing, DMSO stocks are commonly prepared and then diluted into assay media. Confirm absence of particulates and ensure solvent tolerance for the biological system.
• For solid dosing in non-clinical experiments (e.g., physchem measurements), solid-state characterization (XRPD, DSC, TGA) can help define polymorph and hygroscopicity.

Documentation:

• Maintain a chain of custody, batch/lot traceability, and retain CoA/SDS. Establish an internal reference standard if the material is to be used for analytical method development or system suitability testing.

No therapeutic or clinical claims are made for this product.

Physical Properties

Item-specific data provided for this SKU:

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point, melting point, density, refractive index, pKa, logP/logD, UV-Vis λmax, solubility: Not specified for this item; refer to CoA/Spec Sheet.

General considerations for small-molecule screening compounds (literature/general):

• Physical form is commonly a dry solid (powder or microcrystalline) or a DMSO stock; however, this is not specified for this item.
• Solubility screening is typically performed in DMSO (analytical grade) at 10–50 mM, then diluted into aqueous buffers with co-solvent (0.1–2% DMSO). Measure actual solubility by nephelometry or HPLC area response.
• If UV properties are needed for detection, record a UV-Vis scan (200–400 nm) in acetonitrile or methanol; choose detection wavelengths avoiding strong solvent cutoffs.
• Thermal behavior (DSC/TGA) can guide storage and formulation choices; hygroscopic/low-Tm solids may require desiccation.

Practical workflow (general):

• Start with a 10 mM DMSO stock attempt at room temperature; vortex and sonicate. If insoluble, test alternative vehicles (DMF, ethanol) or salt formation if ionizable.
• Determine aqueous compatibility by serial dilution into the intended buffer, monitoring for precipitation. Record turbidity or use HPLC to confirm solution homogeneity.
• For chromatographic method development, estimate polarity via thin-layer chromatography in a standard solvent set and adapt LC gradients accordingly.

Note: Reported values above are methodological suggestions only; no numerical specifications are provided for this product.

Quality and Grades

Item-specific grade/purity details:

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

How to interpret quality for screening compounds (general):

• Purity is typically reported by HPLC/UPLC area % at a specified wavelength with a defined method. Some suppliers also include qNMR or LC-MS purity. For bioassay use, ≥95% HPLC area is commonly targeted, but the requirement depends on the application.
• Identity confirmation is usually via HRMS (m/z within a few ppm) and 1H NMR. If stereochemistry is relevant, optical rotation or chiral HPLC is provided.
• Residual solvents, water content (Karl Fischer), and inorganic residues (sulfated ash or metals) may be reported. In the absence of specifications for this item, consult the batch CoA.

Stabilizers and counter-ions:

• Not specified for this item; refer to CoA/Spec Sheet. If received as a salt form, counter-ion identity and stoichiometry should be stated on the label/CoA.

Recommendations:

• Request the analytical package for your lot (HPLC chromatogram and conditions, MS spectrum, NMR) before initiating critical assays.
• If sensitive assays (e.g., UV-based) are planned, ask for low-UV impurity profile or use appropriate blanks and controls.
• For reference-standard applications, consider independent verification by qNMR or orthogonal HPLC methods.

Reaction and Applications

Item-specific application notes (from Product Data):

• Manufacturer Applications: Not specified for this item.

Context and likely use domain (general):

• Given the Category Path includes 生命科学 (life sciences), Stk367381 is likely positioned as a small-molecule research compound for discovery biology, assay development, or medicinal chemistry screening. Without structural information, no specific target or mechanism can be inferred.

Typical applications for catalog screening compounds (literature/general):

• Primary/secondary screening in biochemical or biophysical assays (e.g., enzyme inhibition, binding displacement, thermal shift), strictly for research use.
• SAR exploration as a comparator or reference chemical in a chemotype series.
• Method development in analytical chemistry (LC-MS method setup, detection wavelength selection) where a representative small molecule is needed.

Practical tips:

• Prepare concentrated DMSO stocks and verify purity by LC-MS before biological testing to avoid artifacts from degradants.
• Evaluate compound stability in assay buffer over time (t0 vs t60–t240 min) to detect hydrolysis or oxidation.
• Where possible, include orthogonal readouts (e.g., LC quantitation of parent compound during the assay) to confirm on-target chemical integrity.

Note: No synthetic, mechanistic, or target-specific use can be asserted for this item based on the provided data. Consult the CoA/SDS or contact technical support for additional details.

Reaction Conditions

Item-specific reaction condition guidance:

• Not applicable; no structural or reactivity information is provided for this compound.

General guidance if using this material in transformations (literature/general):

• Choose conditions based on known functional groups. For example, amide couplings (HATU/EDC, room temperature, DMF/DMF–DCM), Suzuki couplings (Pd catalysts, base such as K2CO3 or Cs2CO3, aqueous dioxane/EtOH, 50–100 °C), reductive amination (NaBH3CN or BH3·THF, MeOH/MeCN, pH 5–6), or click reactions (CuAAC, CuSO4/sodium ascorbate, t-BuOH/H2O, room temperature).
• Verify chemical stability under planned conditions by small-scale trials and LC-MS monitoring. Avoid extremes of pH or prolonged heating until stability is established.

Analytical and QC:

• Establish an HPLC/UPLC method with UV and MS detection where possible. Archive retention time, purity, and mass spectra for before/after reaction samples.

Note:

• No specific temperatures, catalysts, or yields can be stated for Stk367381 due to lack of structural data. Use standard literature procedures tailored to the actual functional groups once known.

Safety and Handling

Item-specific hazard information (from Product Data):

• Signal Word: Not specified for this item; refer to SDS.
• H-Statements: Not specified for this item; refer to SDS.
• GHS Classification/Pictograms: Not specified for this item; refer to SDS.

General laboratory guidance (always defer to the SDS and institutional EHS policies):

• Handle unknown or insufficiently characterized small molecules as potentially hazardous. Use gloves (nitrile recommended), lab coat, and safety glasses as minimum PPE. Work in a chemical fume hood to avoid inhalation exposure, especially during weighing and solution prep.
• Avoid skin/eye contact and ingestion. Do not pipette by mouth. Wash hands after handling.
• Incompatibilities: Without structural information, avoid strong oxidizers, strong acids/bases, and reactive metals until compatibility is known. Keep away from ignition sources if the solvent or compound may be flammable.
• First-aid overview (general): If on skin, wash with soap and water; remove contaminated clothing. If in eyes, rinse with water for at least 15 minutes and seek medical attention. If inhaled, move to fresh air and seek medical advice. If swallowed, rinse mouth; do not induce vomiting unless directed by medical personnel.
• Spill response: Absorb small spills with inert material (vermiculite) and dispose per local regulations. For solutions in DMSO/DMF, treat as hazardous chemical waste.

Storage (from Product Data):

• Store at room temperature. As a best practice, protect from moisture and light until more details are known. Keep container tightly closed and clearly labeled.

Solvent Selection

Item-specific solubility profile:

• Not specified for this item; refer to CoA/Spec Sheet.

General solvent selection strategy for small-molecule stocks (literature/general):

• Primary vehicles: DMSO and DMF are the most broadly solvating for diverse screening compounds; start with 10–50 mM concentrates at room temperature.
• Secondary options: Acetonitrile, methanol, ethanol, isopropanol can be used for less polar/medium-polar analytes; PEG400 or aqueous co-solvent systems may be used sparingly for biological assays.
• Aqueous buffers: If the compound is ionizable, pH-adjusted buffers can improve solubility; keep DMSO final concentration ≤1–2% for cell-free assays and typically ≤0.1–0.5% for cell-based assays as a starting point.
• Miscibility and stability: Verify chemical stability in the chosen vehicle (monitor by LC over time at storage/assay temperature). Avoid prolonged exposure to strong base/acid unless known to be stable.

Comparison considerations (general):

• DMSO vs DMF: DMSO is less volatile and widely accepted in bioassays; DMF can enhance solubility for certain polar/ionic chemotypes but is less preferred biologically.
• MeCN vs MeOH: MeCN offers lower viscosity and strong elution power in LC; MeOH can increase UV background at low wavelengths but may better solvate hydrogen-bonding motifs.

Tip:

• Record actual solubility (mg/mL or mM) for your lot and method; do not assume nominal concentrations without analytical confirmation.

Storage and Reconstitution

Item-specific storage conditions (from Product Data):

• Store at 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.

General storage guidance (literature/general):

• Keep the container tightly closed in a dry place. Protect from moisture and excessive light until sensitivity is known. For hygroscopic or light-sensitive materials (unknown here), consider a desiccator and amber vials.
• If supplied as a dry solid: Store at ambient temperature as directed; for long-term archiving, desiccation is recommended. Avoid repeated opening; equilibrate to room temperature before unsealing to prevent moisture uptake.
• If supplied as a DMSO solution: Store sealed at room temperature unless otherwise indicated; for extended storage, many labs prefer 2–8 °C or −20 °C aliquots to minimize degradation. Avoid multiple freeze–thaw cycles.

Reconstitution (general):

• Prepare a concentrated stock in an appropriate solvent (commonly DMSO). Record final concentration, solvent, and date. Filter if necessary using a compatible membrane (PTFE for organic solvents).
• For aqueous use, dilute the organic stock into buffer with gentle mixing; confirm absence of precipitation and verify concentration by UV or LC where applicable.

Disposal:

• Dispose of unused material and solutions according to institutional and local regulations. Always consult the SDS for definitive handling and storage instructions.

Structure and Identity

• Product name: Stk367381 (SKU: S1041377)
• CAS: 56670-83-8 (as provided)
• InChIKey: 252705 (as provided)
• 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.

Item-specific facts (from Product Data):

• Category Path: 全部 / 可售 / 生命科学
• Storage Conditions: Room temperature
• Research Use Note: For research use only

Structural features:

• Not available from the supplied data. Without a SMILES, InChI (full), or name, we cannot describe functional groups, ring systems, or stereochemistry for this specific item.

General notes for identification (literature/general):

• For small-molecule screening compounds, structure verification typically relies on NMR (1H/13C), HRMS, and, where applicable, HPLC/UPLC purity profiles. InChIKey is a hashed representation of a full InChI; the string provided here appears abbreviated. For definitive identity, consult the Certificate of Analysis (CoA) and SDS.

Practical guidance:

• When receiving a new screening compound with limited catalog metadata, confirm identity by comparing the batch CoA to analytical results in your lab (LC-MS retention time match, accurate mass within instrument tolerance, and purity trace). If structure is required for method development (e.g., LC method, logP estimation), request the full structural file (SDF/MOL/SMILES) from support.

Synthetic Utility

Item-specific reactivity and functional group data:

• Not specified for this item; no structural or functional group information is provided.

General notes:

• Without a disclosed structure, Stk367381 should be treated as a finished research compound rather than a synthetic building block. Unless the functional group composition is known (e.g., halides, boronates, amines, acids), specific transformations, protection strategies, or coupling tactics cannot be recommended.

If structural data become available (literature/general guidance):

• Identify reactive handles (aryl halides for cross-coupling, carbonyls for reductive amination, carboxylic acids for amide coupling, boronates for Suzuki, alkenes/alkynes for click or metathesis) and plan orthogonal chemistry accordingly.
• Evaluate potential liabilities (acid/base lability, redox sensitivity, peroxide formation in ethers, photolability of azo/anthracene groups) before scale-up or storage.
• Consider late-stage functionalization approaches (C–H activation, Minisci, photoredox) if diversification is desired for SAR.

Analytical controls:

• Track reaction progress and product integrity by LC-MS and NMR. Confirm absence of regiochemical/stereochemical isomers if relevant.

Conclusion:

• In the absence of structural information, no item-specific synthetic utility can be claimed. Consult the CoA or request structural files to plan any derivatization.

Target Specificity

• No biological target, pathway, or binding specificity information is provided for this item. Without structural and assay data, no claims about selectivity or potency can be made.
• For research chemicals used in discovery biology, determine target engagement empirically using validated assays and appropriate positive/negative controls. Employ orthogonal biophysical methods (e.g., DSF, SPR, ITC, CETSA) where feasible to confirm binding.

Item-specific target data: Not specified for this item; refer to CoA/Spec Sheet.