GRADE & PURITYMoligand™?Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools.
This compound belongs to the class of organic compounds known as nitrophenols. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
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.
Certificats (CoA, COO, BSE/TSE et tableau d'analyse)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propriétés chimiques et physiques
Poids moléculaire
273.240 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
273.075 Da
Monoisotopic Mass
273.075 Da
Topological Polar Surface Area
107.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
352.000
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
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Application Protocols
Below are general, non–item-specific protocols suitable for handling small-molecule screening compounds like NSC 157449. Adjust based on your assay requirements and confirm compatibility.
Preparation of DMSO stock solution (general)
Allow vial to equilibrate to room temperature in a desiccator. 2) Weigh compound accurately (e.g., 3.0 mg). 3) Add DMSO to prepare a 10 mM stock based on the molecular weight listed on the CoA (if MW unknown, determine from verified structure first). 4) Vortex/sonicate until fully dissolved. 5) Aliquot into low-bind tubes; cap tightly.
Working solution for biochemical assays
Dilute stock into assay buffer to the desired final concentration, keeping DMSO ≤1% v/v unless validated otherwise. Include 0.01–0.05% nonionic surfactant if aggregation is suspected.
Plate handling (HTS)
Dispense via acoustic or pin tools where possible to minimize DMSO carryover. Seal plates to limit evaporation; include interleaved DMSO-only controls to monitor edge effects.
Stability/analytics checks
After 24–48 h at assay temperature, re-read a subset of wells or re-inject samples by LC–MS to confirm compound integrity. Track freeze–thaw cycles; limit to ≤5 cycles by using single‑use aliquots.
Documentation
Record all concentrations, volumes, and plate maps in your ELN/LIMS. Cross-reference SKU N612410 and CAS 80883‑76‑7. Treat any literature procedures as guidance only, not specifications.
Biological Roles
Item-specific
No biological targets, pathways, or roles are specified in the Product Data for NSC 157449. Do not infer pharmacology without validated data.
General context (for NSC‑catalogued screening molecules)
Compounds bearing NSC numbers originate from the NCI/DTP registry and are commonly used as chemical matter to interrogate biological systems in discovery research. Their biological roles, if any, are compound‑specific and must be confirmed experimentally (binding assays, cell viability, enzymology, or omics‑based profiling).
For unbiased assessment, apply orthogonal readouts (biochemical vs cellular; target‑based vs phenotypic) and rule out assay interference (fluorescence quenchers, redox cyclers, aggregators, PAINS motifs) using appropriate counter‑screens.
Recommended due diligence (general)
Establish purity/identity and determine solubility/stability in assay buffers before target studies.
If literature reports exist for CAS 80883‑76‑7 or PubChem CID 3618472, treat them as literature values and reproduce critical findings under your conditions prior to any mechanistic interpretation.
Compliance note
For research use only. Not for human or animal therapeutic or diagnostic applications.
Buffer Applications
This product is a screening small molecule, not a buffering agent. No dedicated buffer system is associated with NSC 157449.
Practical assay buffer guidance (general)
Prepare compound stocks in DMSO and dose into assay buffers to a final DMSO concentration typically ≤1% v/v (validate tolerance up to 2% as needed).
Maintain buffer pH and ionic strength appropriate to the biological target; include 0.01–0.05% nonionic surfactant (e.g., Tween‑20 or Pluronic F‑68) to mitigate nonspecific adsorption/aggregation where compatible.
Filter buffers (0.22 μm) and equilibrate to assay temperature to avoid air bubble artifacts in plate readers.
If the compound is suspected to be photosensitive, use amber plates or minimize light exposure during incubation.
Not specified for this item
pKa, acid/base form, and specific buffer compatibility: Not specified for this item; refer to CoA/Spec Sheet and perform empirical solubility/stability checks.
Green Alternatives
When preparing stocks or assay solutions for screening compounds, solvent/formulation choice drives environmental impact and lab safety. With no structure-specific constraints provided, consider the following greener practices.
Preferable stock/working media (general guidance)
Water-based buffers with minimal DMSO (≤1%) when solubility allows.
Ethanol or isopropanol as co-solvents in place of acetonitrile or DMF where assay-compatible.
Cyclodextrin inclusion complexes (e.g., 2‑HP‑β‑CD) to improve apparent solubility and reduce DMSO usage.
Comparison (general; trade-offs)
DMSO vs PEG-400: DMSO offers superior solvating power and low viscosity; PEG-400 is less volatile and often safer to handle, but may affect permeability and assay readouts.
DMF/NMP vs 2‑MeTHF/EtOAc: For synthetic work these greener ethers/esters are favorable, but they rarely match DMSO’s solvency for polar, high‑MW library compounds.
Operational tips
Use the lowest feasible organic cosolvent fraction; validate assay tolerance curves (0–2% v/v).
Consolidate analytical sample prep to aqueous‑compatible LC methods to reduce MeCN usage.
Employ sealed microplates to minimize VOC emissions; adopt solvent recycling for LC where available.
Caveat
Solvent substitution must be validated for the specific assay and compound; monitor solubility, stability, and signal‑to‑background upon each change.
Pharmaceutical Uses
No pharmaceutical or excipient uses are specified for this product. NSC 157449 (Moligand™ grade) is provided strictly for research and laboratory use.
General guidance
Not manufactured under GMP; not intended for clinical, diagnostic, or therapeutic use.
If a reference material is required for regulated studies, obtain an appropriate GMP/compendial grade with a full regulatory package.
Formulation context in research (general)
For preclinical in vitro studies, DMSO stocks are common. For in vivo method development in animal models (if permitted by your institution), any vehicle development must be independently validated and approved; Aladdin provides no claims for suitability.
Documentation
For any formulation work, rely on the CoA for identity/purity and the SDS for safety. Do not assign pharmacopeial compliance unless explicitly stated on documentation (none is provided here).
Physical Properties
Item-specific physical data are not provided in the Product Data.
Item-specific (from Product Data)
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Melting point (MP): Not specified for this item; refer to CoA/Spec Sheet.
Boiling point (BP): 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 if solid; otherwise not specified.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
LogP/logD, pKa: Not specified for this item; refer to CoA/Spec Sheet.
Practical guidance (general)
Initial solubility screen (analytical-scale): test 1–2 mg in 100 μL of DMSO, DMF, MeOH, EtOH, acetonitrile, and PBS (with 1–2% DMSO cosolvent). Sonicate 5–10 min; inspect clarity. Quantify by UV or LC–MS if needed.
If crystalline, a sharp MP aids in identity confirmation. If amorphous or oily, use LC–MS/NMR.
Hygroscopicity/photolability: unknown. Handle under low humidity and subdued light until confirmed.
Data provenance
Any physicochemical constants retrieved from external databases for CAS 80883-76-7 should be treated as literature values and verified experimentally. Do not treat such values as specifications for this item unless they appear on the Aladdin CoA/Spec Sheet.
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
What Moligand™ typically signifies (general description; not item-specific specs)
Intended for discovery research as a small-molecule ligand/candidate in biochemical, cellular, or phenotypic assays.
Emphasis on identity confirmation (e.g., LC–MS, NMR) and functional purity suitable for screening. Exact analytical tests and acceptance criteria are reported on the item’s CoA.
UV background, residual solvents, water content, metal content, and stabilizers are not specified here; consult the CoA/Spec Sheet for this lot. Do not assume values.
Practical guidance for users
Verify lot-specific identity and purity prior to SAR or quantitation. If LC–MS is used, document retention time, exact mass, and isotopic pattern against the CoA reference.
For HTS, prepare DMSO stocks with barcode tracking; confirm concentration by weight and, if necessary, quantitative NMR (qNMR) using an internal standard.
If low-level impurities are a concern for target assays, consider secondary purification (prep HPLC) and re-characterize; archive both pre- and post-purification data.
Regulatory note
For research use only. Not intended for diagnostic, clinical, or GMP manufacturing. If higher grade is required (e.g., reference standard grade), contact us for availability or custom sourcing.
Reaction and Applications
Item-specific (from Product Data)
Manufacturer Applications: Not specified.
Category: Small molecules and compound libraries (screening collection).
Primary application domain (general)
Use as a screening ligand in biochemical, biophysical, or cell-based assays to probe target modulation, validate assay performance, and support SAR exploration. Typical deployments include primary HTS, hit reconfirmation, counter-screens, and orthogonal biophysical assays (e.g., DSF, MST, SPR), subject to compound solubility and stability.
Analytical and method-development notes (general)
Establish a robust analytics bundle for the compound: LC–MS purity/ID, 1H NMR, and, when needed, quantitative assay of concentration (qNMR or UV with ε determined experimentally).
Track adsorption/aggregation artifacts using detergent controls (e.g., 0.01–0.05% Tween‑20) and redox interferences with orthogonal readouts.
As a synthetic reagent
Without a confirmed structure, recommending chemical transformations is inappropriate. Do not plan synthetic derivatizations, cross-couplings, or protecting‑group manipulations until the exact functional groups are verified from the CoA/structure record.
Data integrity
Record lot/plate IDs, thaw–freeze counts, and dilution histories. Use replicate powder splits to decouple solubility/stability issues from bioassay variability.
Reaction Conditions
No reaction conditions are provided or recommended for this item because its chemical structure and functional groups are not specified in the Product Data.
General guidance
Prior to any synthetic manipulation, confirm structure and assess solubility to select suitable media (e.g., polar aprotic vs protic). Run micro-scale trials and monitor by LC–MS.
If the compound is to be analyzed only (no reaction), typical analytical dissolution solvents include DMSO, MeOH, or acetonitrile with 0.1% formic acid for LC–MS. Validate ionization behavior (ESI+/ESI−) empirically.
Yields/temperatures/catalysts
Not applicable for this item; consult literature after structure confirmation. Any such values from external sources would be literature guidance only and must be verified experimentally.
Safety and Handling
Safety information specific to this lot is not provided here; consult the SDS for authoritative guidance.
Item-specific (from Product Data)
GHS classification: Not specified for this item; refer to SDS.
Signal word: Not specified for this item; refer to SDS.
Hazard statements (H‑phrases): Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
Storage conditions: Room temperature.
General laboratory precautions (for small-molecule library compounds)
PPE: lab coat, safety glasses, and disposable nitrile gloves. Handle powders in a fume hood to avoid inhalation of dust/aerosols.
Avoid contact with skin/eyes; prevent ingestion and inhalation. Wash thoroughly after handling.
Incompatibilities: unknown. Segregate from strong oxidizers, strong acids/bases until compatibility is determined.
Spill/accidental release: contain solids with damp disposable towels or HEPA-filtered vacuum; for solutions, absorb with inert material. Dispose per institutional chemical waste rules.
First aid (overview; defer to SDS): eye/skin contact—rinse with water for ≥15 min; inhalation—fresh air and medical evaluation; ingestion—rinse mouth, seek medical attention. Provide the SDS to responders.
Additional cautions
Unknown toxicological profile: treat as potentially harmful. Use smallest feasible quantities, especially in screening plates.
Thermal/photostability not established: protect from heat and light during handling until confirmed by stability data.
Solvent Selection
Item-specific solubility parameters are not provided. The following is general guidance for small-molecule library compounds when structure/functional groups are not yet confirmed.
Primary stock solvent
DMSO: default for HTS stocks due to broad solvating power, chemical inertness in storage, and compatibility with most biochemical assays. Begin with 10–50 mM stocks.
Secondary/alternative solvents (general)
DMF or NMP: for exceptionally poorly soluble, lipophilic compounds (verify assay compatibility).
Alcohols (MeOH, EtOH, i-PrOH): useful for co-solvent systems and analytical sample prep; monitor assay tolerance.
Acetonitrile: suitable for LC injection solutions and some assay buffers as a minor cosolvent.
Aqueous buffers: introduce compound via DMSO or EtOH cosolvent (typically 0.1–1% v/v, up to 2% where assay permits).
Miscibility and polarity (general/literature)
DMSO is fully miscible with water and most organics; DMF and MeOH likewise. Use gradual aqueous titration to avoid precipitation.
Practical tips
Perform a small solubility scout: weigh ~1 mg; test dissolution in 100 μL DMSO, then serially titrate with buffer to 1% DMSO.
Filter 0.2 μm before LC/UPLC analysis to protect columns.
Avoid strong bases/acids until the compound’s stability is known. If ionizable, pH-adjusted buffers can enhance solubility after structure confirmation.
When to choose alternatives
If DMSO interference is observed, evaluate PEG-400, propylene glycol, or cyclodextrin formulations (see Green Alternatives) with appropriate controls.
Storage and Reconstitution
Item-specific (from Product Data)
Storage conditions: 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 for small-molecule library compounds
Keep tightly closed in the original vial, protected from moisture and light (use desiccant/amber secondary containment). Store in a cool, dry place at room temperature unless the CoA indicates otherwise.
Upon first opening, consider preparing single‑use aliquots (solid or solution) to minimize air/moisture exposure and freeze–thaw cycles.
Reconstitution (general recommendations)
Determine molecular weight from the CoA/verified structure before making concentration‑accurate solutions.
Prepare primary stocks in anhydrous DMSO (commonly 10–50 mM). Vortex/sonicate gently to dissolve. If insoluble, warm to 37 °C briefly and/or add a co‑solvent compatible with your assay.
For aqueous working solutions, add the DMSO stock to buffer with vigorous mixing to prevent local supersaturation. Filter (0.22 μm) if appropriate for analytical use.
Stability of solutions (general)
DMSO stocks are often stable for months at −20 °C in sealed, inert‑gas headspace vials; verify by LC–MS/NMR. Avoid repeated freeze–thaw by aliquoting.
Disclaimer
If any lot-specific storage or stability instruction on the CoA/SDS conflicts with the above general guidance, follow the CoA/SDS.
Structure and Identity
Concise identity overview for NSC 157449 (screening library small molecule).
Item-specific (from Product Data)
SKU: N612410
Product name: NSC 157449
CAS: 80883-76-7
PubChem CID: 3618472 (database identifier; consult PubChem for structural record)
InChIKey: 331122 (format appears abbreviated; verify against 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.
Notes on identity systems (general/literature)
“NSC” numbers are National Cancer Institute Developmental Therapeutics Program (NCI/DTP) compound registry identifiers used broadly in screening libraries (literature).
PubChem CID entries typically include computed properties, synonyms, and vendor links; reconcile any third‑party database structures with the item’s CoA before use in regulated studies.
Structural features
2D/functional group description: Not available here because no structural string or formula is provided in the Product Data. Do not infer functionality without confirming the exact structure from the CoA or trusted databases.
Best practice
Prior to quantitative work, confirm identity by orthogonal methods (e.g., LC–MS, 1H NMR) against the reference structure on the item’s CoA.
Recordkeeping: cross-link SKU N612410 with CAS 80883-76-7 and NSC 157449 in ELNs/LIMS to prevent misidentification.
Synthetic Utility
Synthetic applications cannot be defined without a confirmed structure.
Item-specific
Structural identifiers (SMILES, functional groups) are not provided in the Product Data for NSC 157449; therefore, reactivity and transformation planning are not addressed.
General recommendations
If you intend to derivatize or use this compound as a building block, first obtain the exact structure from the CoA or trusted databases and confirm by NMR/HRMS. Map functional handles (e.g., halides, amines, acids) and assess compatibility with protecting-group strategies.
Establish stability under typical synthetic conditions (acid/base, heat, oxidants/reductants). Conduct micro-scale stress tests before scale-up.
Data integrity
Any reaction proposals should be annotated as literature or predicted behavior for the verified structure and must not be treated as specifications for this item.
Target Specificity
No biological target, binding specificity, or selectivity profile is provided for NSC 157449 in the Product Data.
Applicability note
This section typically applies to biologics (antibodies, proteins) or vetted chemical probes with defined targets. For a library screening compound of unspecified structure, target specificity should be established de novo in your assays and verified with orthogonal methods.
Recommendation
If literature associates CAS 80883‑76‑7 or CID 3618472 with a target, treat that as literature information and confirm under your laboratory conditions before drawing conclusions.
Need help choosing the grade?
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
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