NSC232003 - 10mM in Water , CAS No.1905453-18-0

CAS: 1905453-18-0 Cat. No.: N580455 Formula: C₆H₇N₃O₃ Peso molecolare: 169.14

QUALITÀ & PUREZZA 10mM in Water

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifiche

Specifiche e purezza

10mM in Water

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Nomi e identificatori

Sorrisi canonici

CC(=NO)C1=CNC(=O)NC1=O

IUPAC Name

5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1H-pyrimidine-2,4-dione

InChIKey

UDHCVAJUUVCYHW-YCRREMRBSA-N

INCHI

1S/C6H7N3O3/c1-3(9-12)4-2-7-6(11)8-5(4)10/h2,12H,1H3,(H2,7,8,10,11)/b9-3+

Isomeri SMILES

C/C(=N\O)/C1=CNC(=O)NC1=O

Numero UN

1325

Gruppo di imballaggio

III

Peso molecolare

169.14

Reaxy-Rn

155968

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=155968&ln=

Meccanismi d'azione

Application Protocols

Item-specific validated applications:

• None are provided in the Product Data for NSC232003 (no WB/IHC/IF/FC or other assay validations). Not specified for this item; refer to CoA/Spec Sheet.

General protocols for small-molecule screening compounds:

• Stock solution preparation: weigh under dry conditions; dissolve in anhydrous DMSO to 10–50 mM. Vortex and, if necessary, sonicate briefly. Record exact concentration by weight and volume.
• Plate handling: dispense using acoustic or pin-tool systems into assay plates to achieve the intended final DMSO percentage (commonly ≤0.5–1.0% v/v biochemical; ≤0.1–0.5% cell-based). Include solvent controls and, where available, positive/negative control ligands.
• Serial dilutions: perform in DMSO or assay buffer (with consistent DMSO%) to generate 8–12 point concentration–response curves.
• Aggregation control: include low non-ionic detergent (e.g., 0.01–0.05% Tween-20) as assay-permitted and evaluate activity shifts.
• Data quality: monitor Z′-factor using plate controls; confirm curve fits (four-parameter logistic), and flag shallow/steep Hill slopes.

Documentation:

• Record lot numbers, preparation dates, and storage conditions. Archive raw LC–MS/HPLC traces supporting purity and identity for each experimental series.

Biological Roles

Item-specific biological information:

• Target(s), pathway association, and mode of action: Not specified for this item; refer to literature or project-specific data once structure and activity are available.

General context for NSC-designated compounds:

• NSC identifiers correspond to small molecules historically collected by the NCI for exploratory screening. Compounds within this space can span diverse chemotypes and potential bioactivities. Without a disclosed structure and validated data, no specific biological role can be assigned.

Research-use framing:

• Suitable as a test article in discovery biology to probe phenotypic outcomes, enzyme inhibition/activation, or binding events once an assay framework is established.
• Prior to assigning biological roles, confirm identity and purity, then execute orthogonal assays to rule out assay artifacts (e.g., aggregation, fluorescence/absorbance interference, redox cycling, covalent reactivity with assay components).

Good practices:

• Profile basic ADME-relevant properties experimentally (permeability surrogate, solubility, stability in buffer and microsomes) only after activity is observed and material availability allows; keep within research-use boundaries.

Compliance:

• For research use only. No medical, diagnostic, or therapeutic claims are made for this product.

Buffer Applications

Item-specific buffer details:

• None are specified for this item; refer to CoA/Spec Sheet if any recommended buffer or pH range is provided.

General guidance for small-molecule assay buffers:

• Stock preparation: dissolve NSC232003 in anhydrous DMSO (e.g., 10–50 mM). Dilute into assay buffer with vigorous mixing to achieve the desired final concentration while keeping DMSO ≤0.5–1.0% v/v (biochemical) or ≤0.1–0.5% v/v (cellular), as assay-tolerated.
• Common buffers: HEPES (pH 7.4), PBS (pH 7.2–7.4), Tris (pH 7.5–8.0), or assay-specific formulations including cofactors, salts, and detergents (e.g., 0.01–0.05% Tween-20) to mitigate nonspecific binding/aggregation.
• Solubility optimization: if precipitation occurs, consider gentle heating (<40 °C), sonication, or pH adjustment for ionizable compounds. Avoid exceeding compound-specific stability limits (unknown here; verify empirically).
• Adsorption control: use low-bind polypropylene tubes/plates. Add carrier proteins (e.g., 0.1% BSA) only if compatible with the assay and known not to sequester the analyte.
• Filtration: for turbid solutions, pass through 0.2 µm PTFE/nylon (check compatibility with organic content) to remove particulates before dispensing.

Note:

• No validated buffer recipes are provided for this item; users should optimize buffer composition for their assays.

Green Alternatives

Applicability:

• As a screening-library small molecule rather than a bulk solvent or reagent, “green alternatives” focus on greener handling and solvent choices during dissolution, dispensing, and assay workflows.

Greener handling choices (general guidance):

• Prefer DMSO over DMF where feasible due to lower toxicity profile and easier waste handling.
• Minimize solvent volumes via high-concentration stocks (e.g., 10–50 mM) and low-volume dispensing (acoustic ejection) to reduce waste.
• Substitute greener co-solvents when possible: ethanol or water/EtOH blends for tolerant assays, acknowledging reduced solvency for hydrophobic compounds.
• Use microplates made from recyclable materials and segregate halogenated versus non-halogenated waste properly.

Illustrative comparison (general):

• DMSO vs DMF: DMSO generally preferred (lower hazard classification, similar solvency for many heteroaromatics); DMF may be necessary for particularly recalcitrant compounds but carries reproductive toxicity concerns.
• Acetonitrile vs dichloromethane (if extraction/purification are needed): MeCN is less problematic environmentally than chlorinated solvents; however, this item is not typically processed at scale.

Process intensification:

• Adopt room-temperature operations and avoid energy-intensive drying where not required. Aliquoting to reduce freeze–thaw cycles can also lower material loss and waste.

Item-specific data:

• No green-profile metrics (E-factor, solvent selection guides) are specified for this item; refer to institutional green chemistry policies.

Pharmaceutical Uses

Item-specific status:

• No pharmacopeial monograph, excipient role, or formulation guidance is specified for this item. Not specified for this item; refer to CoA/Spec Sheet.

General considerations (research-only context):

• As an NSC-designated screening compound, NSC232003 is supplied strictly for research use. It is not intended for human or veterinary use, clinical diagnostics, or as a drug substance/excipient.
• In pre-formulation research (laboratory scale), such compounds may serve as reference materials to explore solubility enhancement strategies (co-solvents, pH adjustment, salt formation) or to develop analytical methods (HPLC/LC–MS) for quantitation in simple matrices.
• Any exploration of solid form (salt/cocrystal/polymorph) or stability-indicating methods should be limited to non-clinical, discovery-stage investigations and adhere to institutional safety and regulatory policies.

Documentation:

• Always confirm identity, purity, and stability with the batch-specific CoA/SDS before use in any development-like experiments. No therapeutic claims are made or implied for this product.

Physical Properties

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.

Not specified for this item; refer to CoA/Spec Sheet for the following parameters:

• Melting point / boiling point
• Density
• Solubility in water/organic solvents
• LogP/logD, pKa, refractive index, UV–Vis profile

General guidance (literature/general for screening compounds):

• Many library compounds are supplied as solids and are reconstituted in anhydrous DMSO to prepare 10–50 mM stocks due to broad solubilizing power and chemical stability.
• Aqueous solubility can vary widely; compounds with multiple heteroatoms or ionizable groups may show improved solubility in buffered media at appropriate pH. Salt forms (if any) can improve aqueous handling but should be confirmed on the CoA.
• Hygroscopicity and polymorphism are compound-dependent; minimize atmospheric exposure until specific data are known.
• If extinction coefficients are needed for assay normalization, determine experimentally by recording a UV–Vis spectrum in the chosen solvent (e.g., DMSO or buffer) and applying Beer–Lambert law.

Practical tip:

• Upon receipt, equilibrate the container to room temperature in a desiccator before opening to avoid moisture condensation, especially if shipped on dry ice.

Quality and Grades

Item-specific (from Product Data):

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

Interpretation and expectations:

• Screening-library compounds (e.g., NSC-designated) are typically provided at research-grade purity sufficient for biochemical and cell-based assays. When grade is unspecified, verify by LC–MS/HPLC chromatograms on the CoA; ≥95% area purity is commonly targeted for primary screening, whereas ≥98% is often preferred for hit confirmation.
• If a stabilizer, counter-ion, or salt form is used, it will be listed on the CoA. Absence of such information in the Product Data means it is Not specified for this item; refer to CoA/Spec Sheet.
• Low residual solvent levels, controlled water content, and defined polymorph are advantageous but are batch-specific; confirm on the CoA.

Practical quality controls (general recommendations):

• Perform incoming QC: orthogonal purity check by LC–UV at multiple wavelengths (e.g., 210/254/280 nm) and high-resolution MS for identity.
• If the compound is light- or air-sensitive (unknown here), store under inert gas and minimize freeze–thaw cycles by aliquoting.
• Track lot numbers meticulously for reproducibility, especially in screening cascades.

When to escalate grade:

• For quantitative biophysics or mechanistic enzymology, consider re-purification or sourcing higher grade once the structure and sensitivity to impurities are understood.

Reaction and Applications

Item-specific applications (from Product Data):

• Manufacturer Applications: Not specified.

Relevance for this compound category:

• NSC232003 is cataloged within a small-molecule/compound library intended for screening and discovery research rather than as a general-purpose synthetic reagent. As such, its principal application is as a test article in biochemical, biophysical, or cell-based assays to probe phenotypes or target activities.

Typical research workflows (general guidance):

• Assay development and primary screening: prepare DMSO stocks (e.g., 10 mM), dispense via acoustic or pin tools, and screen across concentration ranges to generate primary activity signals.
• Hit validation: re-test in orthogonal assays, counter-screens (e.g., reporter interference, redox cycling tests), and measure purity by LC–MS.
• Mechanistic follow-up: if a putative target emerges, determine basic physicochemical parameters (solubility, pKa, logD), evaluate aggregation (e.g., detergent-sensitive activity), and establish basic stability (pH, chemical, photolysis).
• Chemical biology usage: tool-compound exploration contingent on confirmed selectivity and potency; derivatization may be considered once the structure is confirmed.

Notes:

• In the absence of structural data, avoid mechanistic assumptions. Employ nuisance-assay panels (PAINS filters, redox/thiol reactivity, colloidal aggregation screens) to de-risk artifacts.
• For synthetic transformations or named reactions, see the Synthetic Utility section—applicability is limited without a disclosed scaffold.

Reaction Conditions

Applicability to this item:

• No reaction conditions are specified for NSC232003, and the structure is not provided. This product is not primarily offered as a synthetic reagent. Not specified for this item; refer to CoA/Spec Sheet.

General guidance (if derivatization is later pursued after structure disclosure):

• Solvent: choose based on functional groups (e.g., polar aprotic for amide couplings; alcohols for solvolysis). DMSO/DMF/MeCN are common for polar substrates; toluene/EtOAc for less polar scaffolds.
• Temperature: begin at ambient and escalate as needed (25–80 °C) while monitoring stability by LC–MS.
• Atmosphere: use inert gas (N2/Ar) for air/moisture-sensitive reactions. Light-sensitive motifs should be protected from strong light.
• Catalysts/bases/acids: select based on functional group compatibility (e.g., Pd catalysts for cross-coupling if aryl halides exist; carbodiimides/HATU/EDC for carboxylate couplings; mild bases like DIPEA/TEA for acylations).
• Workup: minimize aqueous exposure for hydrolytically labile compounds; employ buffered quench and rapid extractions. Purify by flash chromatography or prep-LC as indicated by polarity and stability.

Note:

• Without a known structure, do not extrapolate named-reaction conditions to this item. Establish small-scale scouting experiments with in-line analytics.

Safety and Handling

Item-specific (from Product Data):

• GHS Classification, Signal Word, H-Statements, Pictograms: Not specified for this item; refer to SDS.
• Research use note: For research use only.

General safety guidance (not specific to this item; consult SDS for authoritative data):

• Handle as a potentially hazardous small molecule. Avoid inhalation, ingestion, and skin/eye contact. Use in a chemical fume hood.
• Recommended PPE: lab coat, safety glasses or splash goggles, and appropriate chemically resistant gloves (e.g., nitrile). For weighing fine powders, consider a particulate mask or work within a ventilated enclosure.
• Storage incompatibilities are unknown; segregate from strong oxidizers, strong acids/bases, and reducing agents until specific compatibility is known.
• First aid (general): in case of contact, rinse affected area with water for ≥15 minutes; remove contaminated clothing. If inhaled, move to fresh air. If ingested or if symptoms persist, seek medical attention. Provide SDS to responders.
• Thermal hazards: unknown; avoid heating above 60 °C during dissolution unless stability is documented. Protect from light if photosensitivity is suspected.
• Environmental precautions: prevent release to drains; collect spillage with inert absorbents and dispose of as hazardous chemical waste per institutional policy.

Documentation:

• Always defer to the batch SDS/CoA for definitive hazard classification, decomposition hazards, and recommended exposure controls.

Solvent Selection

Item-specific limitations:

• Solubility profile and preferred solvents are Not specified for this item; refer to CoA/Spec Sheet.

General guidance for small-molecule screening compounds:

• Primary stock solvent: DMSO is the default due to high solvency, broad chemical compatibility, and assay interoperability. Typical stock concentrations: 10–50 mM.
• Alternative solvents (if DMSO is unsuitable): DMF, acetonitrile, ethanol, or isopropanol. Verify assay tolerance to the co-solvent and its final percentage (commonly ≤0.5–1% v/v in biochemical assays; ≤0.1–0.5% in cell assays).
• Aqueous buffers: Many compounds require co-solvent or pH adjustment to dissolve. Consider preparing concentrated DMSO stock, then diluting into buffered media with vigorous mixing to avoid precipitation.
• Polarity considerations: Without the structure, choose empirically—begin with DMSO; if poor solubility is observed, test DMF or MeCN, then protic solvents. For acidic/basic molecules, adjust buffer pH to favor ionization for short-term working solutions.

Comparison snapshot (general):

• DMSO: maximal solvency, low volatility; can interfere with some enzymes at >1–2%.
• DMF: strong solvency; higher toxicity; hygroscopic.
• MeCN: miscible with water; volatile; lower solvency for highly lipophilic compounds.
• EtOH/iPrOH: biocompatible at low %; limited solvency for very nonpolar scaffolds.

Tip:

• Filter stocks through 0.2 µm PTFE if particulate persists; avoid cellulose filters with strong organic solvents.

Storage and Reconstitution

Item-specific (from Product Data):

• Storage Conditions: Store at -80°C.
• Shipped In: Dry ice packs + Cold packs.

General best practices for small-molecule library members:

• Upon receipt, keep the container at -80 °C until use. Allow to equilibrate to room temperature in a desiccator before opening to prevent moisture condensation, especially if supplied as a powder.
• Aliquoting: Immediately subdivide into single-use aliquots (e.g., 10–50 µL of concentrated DMSO stock or small solid portions) to minimize freeze–thaw cycles and headspace humidity exposure.
• Reconstitution: If solid, dissolve in anhydrous DMSO to prepare a 10–50 mM stock. Mix thoroughly (vortex/sonicate briefly). If insoluble, test alternative solvents (DMF, MeCN, EtOH) or gentle warming (<40 °C). Document the achieved concentration.
• Working solutions: Prepare fresh daily where possible. For aqueous dilutions, maintain consistent co-solvent percentages to avoid precipitation.
• Light/air sensitivity: Unknown for this item; as a precaution, protect solutions from light (amber vials/foil) and consider storing under inert gas for sensitive scaffolds.
• Stability tracking: Label aliquots with lot number, concentration, solvent, and date. Periodically re-check purity by LC–MS if stored >3–6 months, even at -80 °C.

Specifications not provided:

• Appearance, water content, stabilizers, and exact solubility: Not specified for this item; refer to CoA/Spec Sheet.

Structure and Identity

Item-specific (from Product Data):

• Product Name: NSC232003 (NCI screening collection identifier)
• SKU: N580455
• CAS: 1905453-18-0
• PubChem CID: 135468142
• InChIKey: 356873 (format appears truncated; Not specified for this item; refer to CoA/Spec Sheet for the full InChIKey)
• 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.

General notes (literature/identity context):

• “NSC” numbers originate from the NCI Developmental Therapeutics Program and denote small molecules with screening history. Without a disclosed structure, detailed functional-group or ring-system analysis cannot be provided.
• If structure becomes available, include: stereochemistry (R/S, E/Z as applicable), heteroatom content (e.g., N, O, S, halogens), and notable motifs (e.g., heteroaromatic cores, amide/urea/aryl halide features). A 2D description would summarize core scaffold, substituent pattern, and ionizable centers.

Traceability:

• For unambiguous identity confirmation, consult the batch-specific Certificate of Analysis (CoA) for structure file(s) (SDF/Mol/SMILES), NMR/LC–MS, and any spectral fingerprints. Where applicable, cross-reference with PubChem CID 135468142 to reconcile synonyms and registry links.

Synthetic Utility

Item-specific reactivity data:

• Structural features and functional groups are Not specified for this item; consequently, no specific synthetic transformations can be recommended.

General perspective:

• Library members like NSC232003 are primarily end products for screening, not generic building blocks. Synthetic utility, if any, depends entirely on the disclosed scaffold (e.g., presence of aryl halides, amines, acids, or heteroaromatic cores).

If structure becomes available, consider:

• Diversification handles: aryl halide (for cross-coupling), primary/secondary amine (for acylation/alkylation/urea formation), carboxylic acid (for amide coupling), nitrile (for reductions/hydrolyses), or heteroaryl nitrogens (for N-oxides/quaternization).
• SAR exploration: introduce conservative modifications on key vectors (para/meta substitutions on aromatics, heteroatom exchanges) to probe potency and selectivity once a biological target is hypothesized.
• Late-stage functionalization: C–H activation or photoredox strategies may enable rapid analog generation if the core is compatible.

Analytical support:

• For any derivatization, establish baseline analytical data (1H/13C NMR, HRMS, LC purity) prior to transformation to facilitate unambiguous characterization of analogs.

Caveat:

• Do not assume reactivity without structural data; consult primary characterization and, where possible, computational assessments after the structure is confirmed.

Target Specificity

Item-specific data:

• No target, pathway, or selectivity information is provided for NSC232003 in the Product Data. Not specified for this item; refer to CoA/Spec Sheet and primary literature.

General guidance:

• For screening compounds, target specificity must be established experimentally. Use orthogonal biochemical/biophysical assays (e.g., SPR/ITC/DSF for binding; enzymatic kinetics for mechanism) and counter-screens to identify off-target or assay-interference effects.
• Profiling panels (kinases, GPCRs, ion channels, etc.) or chemoproteomic approaches may be applied after initial activity is observed. Structure-based insights require the disclosed scaffold and, ideally, co-crystal or cryo-EM data.

Caution:

• Do not infer specificity from nominal activity alone; confirm concentration–response, Hill slopes near unity, and the absence of aggregation or redox artifacts.