This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
External Descriptors
Not available
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.
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Application Protocols
No tested application protocols were provided for this SKU.
General guidance for compound handling in screening (not item-specific):
Stock preparation: Dissolve in anhydrous DMSO to a convenient concentration (e.g., 10–50 mM). Vortex and sonicate briefly if needed. Record exact concentration gravimetrically or by quantitative NMR if required.
Plate handling: Dispense using calibrated acoustic or tip-based liquid handlers. Seal plates to minimize DMSO evaporation; equilibrate to assay temperature before unsealing to reduce condensation.
Dilution into assays: Target ≤1% final DMSO. Include vehicle controls at the same DMSO level. Consider serial dilutions for potency determination.
Stability checks: Run pre/post-assay LC-MS on representative wells to confirm compound integrity under assay conditions.
For any specific bioassay or synthesis protocol, refer to internally validated SOPs and adapt upon receipt of structure-specific information.
Biological Roles
No biological function or pathway information was provided for this specific compound, and its structure was not disclosed in the Product Data. Therefore, item-specific biological roles cannot be described.
General guidance for NSC screening compounds (not item-specific):
NSC library members are used as chemical probes in early discovery to interrogate biological pathways. Any observed activity should be considered provisional until confirmed by orthogonal assays, counterscreens for assay interference (e.g., redox cycling, aggregation, fluorescence quenching), and structure confirmation.
If literature references exist for NSC 31206, consult primary sources to determine reported targets, if any, and evaluate data quality (assay type, potency, selectivity, artifact controls).
ADME/tox properties are highly structure-dependent; without structure, no inferences should be made. Generate preliminary solubility, stability, and permeability data if the compound will be used beyond primary screening.
Note: All uses are for research purposes only; no clinical or diagnostic claims should be inferred.
Buffer Applications
This section is typically applicable to buffering agents or excipients with defined acid/base properties. NSC 31206 is a small-molecule screening compound with no disclosed structure or pKa in the Product Data.
Item-specific buffer systems or recipes: Not applicable without known ionization properties; refer to CoA/Spec Sheet if pKa data are provided.
Practical note: If formulating for biological assays, prepare DMSO stock solutions and dilute into assay buffer with careful control of final organic content (typically ≤1%). Adjust buffer composition empirically to maintain solubility and stability while preserving assay performance.
Green Alternatives
Item-specific solvent/process requirements are unknown. The following are general green-chemistry considerations for handling and using small-molecule screening compounds (not item-specific):
Solvent selection hierarchy (general):
Prefer water, ethanol, 2-propanol, ethyl acetate, methyl tert-butyl ether, and acetone when feasible.
Avoid or minimize chlorinated solvents (e.g., DCM, chloroform) and high-toxicity dipolar aprotics (e.g., HMPA, NMP) unless specifically required.
Greener DMSO alternatives: For compound dissolution in screening, DMSO remains standard; where compatible, consider aqueous co-solvent systems (e.g., 10–30% EtOH/MeCN) to reduce DMSO usage, recognizing potential impacts on solubility and assay biology.
Energy and waste:
Store as concentrated stocks to minimize solvent volume and cold-chain energy load; distribute as aliquots to reduce waste from freeze–thaw degradation.
Use microscale workflows (uL–mL) and plate-based assays to reduce chemical consumption.
Tradeoffs (general):
Greener solvents may compromise solubility and analytical performance. Pilot small-scale solubility and assay tolerance tests are recommended before full adoption.
Documentation:
Record solvent choices and justifications per your lab’s green-chemistry guidelines, and consult the CHEM21/ACS solvent selection guides for up-to-date rankings.
Pharmaceutical Uses
No pharmacopeial status, excipient role, or formulation guidance was provided for this item.
General note (not item-specific):
NSC screening compounds are supplied for research use only and are not intended for use in human or veterinary applications, clinical diagnostics, or as active pharmaceutical ingredients (APIs) or excipients.
If used in pre-formulation research or as an internal reference, ensure appropriate documentation of purity, stability, and identity. Any scale-up or GMP-related considerations would require sourcing under appropriate quality systems, which is outside the scope of this research-grade material.
Physical Properties
Item-specific physicochemical parameters were not provided in the Product Data.
Appearance: 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.
Refractive index: Not applicable unless liquid; Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP/LogD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
General guidance (literature/practice, not item-specific):
NSC library compounds are often supplied as solids suitable for preparation of DMSO stock solutions (e.g., 10–50 mM) for screening; aqueous solubility can vary widely with structure.
If the compound contains ionizable groups, solubility may increase in appropriate pH buffers; however, confirm stability vs. hydrolysis/oxidation before extended storage in water.
For accurate property values (e.g., calc. cLogP, predicted pKa), consult cheminformatics tools or vendor-supplied SDF that may accompany the lot. These values are for guidance only and are not item specifications.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
Research use note: For research use only (as provided). Not for human or veterinary use.
Context and implications (general guidance):
Screening-library compounds are typically supplied at research grade, suitable for discovery chemistry, target validation, and assay development. Absence of a stated purity does not imply low quality; instead, refer to the lot-specific CoA for chromatographic purity (e.g., HPLC area%), identity confirmation (MS/NMR), and water/residual solvent data if available.
If UV-Vis, LC-MS, or NMR traceability is important for your workflow, request the specific analytical package for this SKU/lot. Ensure the acceptance criteria (e.g., HPLC purity threshold, identity match) meet your internal standards.
Stabilizers: None specified for this item; refer to CoA/Spec Sheet. If stabilizers are present (e.g., acid inhibitors for reactive species), they will be listed on the CoA and may influence certain assays.
Fit for purpose:
For bioassays and SAR: verify purity and confirm identity.
For synthesis: confirm residual inorganic/organic impurities that could poison catalysts.
For analytical reference use: request or generate orthogonal confirmation (1H NMR, HRMS) as needed.
Reaction and Applications
Manufacturer Applications: None were provided for this SKU; the following guidance is general for NSC/screening small molecules and not item-specific.
Discovery screening: NSC compounds are commonly used as tool molecules in phenotypic or target-based assays to identify preliminary activity profiles and guide SAR.
Assay development: Use as positive/negative controls only when relevant reference data are available from literature or internal screening; otherwise, treat as an unknown for primary screening collections.
Analytical characterization: If incorporating into a screening panel, record UV spectra, LC retention time, and MS fragmentation to facilitate hit triage and impurity tracking.
Synthetic context: Without a known structure, specific reaction roles cannot be assigned. If the CoA indicates reactive handles (e.g., aryl halide, aldehyde, anhydride), common uses might include cross-coupling, condensations, or amide formations; confirm compatibility before use.
Practical tips:
Confirm identity and purity upon receipt (rapid LC-MS). Archive spectra with lot metadata (SKU, CAS, batch).
For biological assays, prepare single-use DMSO aliquots to minimize degradation and concentration drift due to moisture uptake.
Track stability under assay conditions (e.g., 37°C, aqueous buffer) with time-course LC to ensure observed activity is not due to decomposition products.
Reaction Conditions
No reaction conditions can be item-specifically recommended without structural information.
General guidance (not item-specific):
Solvent: Choose based on substrate polarity and functional groups (e.g., DMF/MeCN for polar aprotic needs; toluene/ethyl acetate for less polar systems; DMSO for challenging solubility), ensuring compatibility with the compound’s stability profile.
Temperature: Start with ambient conditions; incrementally adjust (0–80°C) while monitoring for decomposition by TLC/LC-MS.
Atmosphere: Use inert gas (N2/Ar) for air- or moisture-sensitive functionalities. Dry solvents and glassware when working with moisture-labile groups.
Catalysts/bases/acids: Select based on functional groups present; avoid strong bases/acids until stability is confirmed.
Monitoring: Employ LC-MS and 1H NMR to track conversion and detect side products; establish mass balance.
Expected yields and times are highly substrate- and transformation-dependent and cannot be generalized for this item.
Safety and Handling
Hazard information was not provided for this item in the Product Data.
GHS classification, signal word, pictograms, and H-statements: Not specified for this item; refer to SDS.
General laboratory precautions (good practice):
Handle in a chemical fume hood; avoid inhalation and contact with skin/eyes.
Prevent environmental release; collect waste in a compatible, labeled container.
Storage incompatibilities (general):
Store away from strong oxidizers, strong acids/bases, and ignition sources until specific incompatibilities are known from the SDS.
First-aid overview (general):
Inhalation: Move to fresh air; seek medical attention if symptoms persist.
Skin contact: Wash with soap and water; remove contaminated clothing.
Eye contact: Rinse cautiously with water for several minutes; seek medical advice.
Ingestion: Rinse mouth; seek medical attention.
Stability considerations (general):
Unknown for this specific item; minimize exposure to heat, moisture, and light pending SDS/CoA guidance.
Always defer to the lot-specific Safety Data Sheet (SDS) for authoritative hazard classification, exposure limits, spill response, and disposal procedures.
Solvent Selection
Item-specific solubility data are not available for this SKU. The following is general best practice for NSC/screening compounds (not item specifications):
Primary stock solvent: DMSO is typically preferred due to broad solubilizing power and assay compatibility at low final percentages (≤1%).
Alternative solvents: DMF, NMP, ethanol, methanol, acetonitrile may be used depending on functional groups and stability. For very nonpolar compounds, consider tert-butyl methyl ether (TBME) or dichloromethane for preparative work, then exchange to DMSO/MeCN via evaporation.
Aqueous work:
To prepare aqueous working solutions, dilute DMSO stocks into buffer while vortexing to avoid precipitation; include surfactant (e.g., 0.01–0.05% Tween 80) if assay-tolerated.
Adjust pH if ionizable moieties are present (consult pKa if available) to improve solubility; avoid extremes that could cause degradation.
Practical tips:
Filter sterilize only if chemically compatible; some small molecules adsorb to membranes.
Avoid repeated freeze-thaw of DMSO solutions; aliquot and store at recommended temperatures (see Storage section).
Comparison (general):
DMSO vs DMF: DMSO is more biocompatible in assays; DMF sometimes offers better solubility but is more hygroscopic and less assay-friendly.
MeOH/EtOH vs MeCN: Alcohols aid protic solvation; MeCN is aprotic and often preferable for LC methods but may solubilize less polar analytes less effectively than DMSO.
Storage and Reconstitution
Storage conditions (as provided): Store at -20°C.
Shipping: Ice chest + Ice pads (as provided). Upon receipt, promptly transfer to -20°C storage.
General handling guidance (not item-specific):
Solid material: Store in a tightly closed container, protected from light and moisture. Allow container to equilibrate to room temperature before opening to avoid condensation.
DMSO stock solutions: Prepare single-use aliquots (e.g., 10–100 uL) in inert, low-binding tubes. Store at -20°C (short term, weeks) or -80°C (longer term, months). Minimize freeze–thaw cycles; discard aliquots after a limited number of thaws (e.g., 1–2).
Aqueous solutions: Prepare fresh immediately before use unless stability has been verified. Filter only if compatible.
Reconstitution: If the CoA provides a recommended solvent, use that guidance. Otherwise, begin with anhydrous DMSO and confirm complete dissolution by visual inspection and, if necessary, analytical verification.
Stability: Not specified for this item; refer to CoA/Spec Sheet. If stability data are absent, perform small-scale stability studies (e.g., 1–7 days at 4°C and room temperature, light/no light) by LC to establish handling limits.
Structure and Identity
Brief description: NSC 31206 is an NCI/DTP screening library small molecule. Item-specific structural identifiers were not provided in the Product Data.
Product name: NSC 31206 (NCI screening compound)
CAS: 24044-50-6 (as provided)
InChIKey: 174859 (as provided; note: not in the standard 27-character InChIKey format)
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 note):
Without a provided structure (SMILES/InChI) or molecular formula, functional groups, ring systems, and stereochemistry cannot be detailed for this specific item. Please consult the Certificate of Analysis (CoA) or structure file supplied with your lot for definitive structural information.
2D structure description (general guidance):
NSC compounds are typically organic small molecules of diverse chemotypes. The 2D depiction, if provided in the CoA/SDF, will indicate heteroatoms (e.g., N, O, S), ring systems (aromatic/aliphatic), substituent patterns, and any stereocenters. Use the provided SDF/MOL file for unambiguous atom connectivity and stereodescriptors (R/S; E/Z).
Synthetic Utility
Item-specific functional groups and reactivity are unknown due to the absence of a provided structure. As such, concrete synthetic transformations cannot be recommended for NSC 31206.
General considerations for small organic molecules (not item-specific):
If the compound contains common reactive handles (e.g., aryl halide, boronate, aldehyde, anhydride, acid, amine), it may participate in cross-couplings (Suzuki–Miyaura, Buchwald–Hartwig), condensations (Schiff base formation, amide couplings), or heterocycle formations. Verify the presence of such motifs from the CoA or structural file before planning transformations.
For derivatization aimed at SAR exploration, map liabilities (oxidation, hydrolysis) via stress testing and LC-MS to avoid degradation during synthesis.
If using as a building block, confirm stereochemistry and protect sensitive functional groups as needed to maintain integrity during multistep routes.
Target Specificity
This section is applicable to biologics (e.g., antibodies) or annotated chemical probes with defined molecular targets. For NSC 31206, no target annotation or bioactivity profile was provided in the Product Data.
Target information, affinity, selectivity: Not specified for this item; consult literature or internal screening results if available.
Note: Treat NSC 31206 as an unannotated screening compound unless and until reliable target engagement data are established.
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