AC1LJ1G5 , CAS No.4802-85-1

CAS: 4802-85-1 Cat. No.: A1002023 Formula: C₉H₈N₂OS Peso molecolare: 192.240

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

• Sorrisi canonici: CN1C2=CC=CC=C2C(=O)NC1=S
• IUPAC Name: 1-methyl-2-sulfanylidenequinazolin-4-one
• InChIKey: QYRHSCKVNACOHK-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2OS/c1-11-7-5-3-2-4-6(7)8(12)10-9(11)13/h2-5H,1H3,(H,10,12,13)
• Peso molecolare: 192.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Pyrimidones Pyrimidinethiones 2-Thiopyrimidines Benzenoids Vinylogous amides Heteroaromatic compounds Thioureas Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Pyrimidinethione - 2-thiopyrimidine - Pyrimidone - Thiopyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 192.240 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 192.036 Da
• Monoisotopic Mass: 192.036 Da
• Topological Polar Surface Area: 64.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 254.000
• 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 application protocols were provided for this item. There are no validated methods (e.g., WB, IHC, IF, FC) associated with this SKU in the Product Data.

General guidance for small-molecule handling in research workflows:

• Prepare a primary DMSO stock (e.g., 10–50 mM) if soluble; store aliquots to avoid freeze–thaw. Verify concentration by quantitative NMR or UV if chromophore is known.
• For biochemical/cell assays, dilute into buffer/media keeping final DMSO ≤0.5–1% v/v where possible. Confirm absence of precipitation by visual check and LC at time zero and endpoint.
• For analytical methods, develop LC–MS and HPLC-UV methods with orthogonal columns (C18 and phenyl-hexyl) and two mobile-phase systems (acidic and basic) to ensure robust quantitation.

Consult the CoA/Spec Sheet for any item-specific recommended protocols once available.

Biological Roles

No biological function, pathway involvement, or biomolecular interactions can be stated for this item because the structure and biochemical class associated with CAS 4802-85-1 were not provided in the Product Data.

Guidance for researchers intending life-science use (research-only):

• Establish the exact structure and purity before any biochemical testing. Confirm absence of confounding impurities (reactive aldehydes, metals, residual solvents) that may produce artifacts.
• If the compound is a screening hit or small-molecule probe candidate, perform orthogonal target-engagement assays (biophysical and cellular) and develop suitable negative controls and inactive analogs.
• Determine solubility in assay buffers, nonspecific binding to serum proteins and plasticware, and chemical stability at the assay pH and temperature. Quantify free concentration by LC–MS/MS when possible.
• For putative enzyme inhibitors/activators, characterize time-dependence, reversibility, and redox interference (e.g., PAINS risk) using counter-screens.

Please consult the CoA/SDS and any literature references tied to CAS 4802-85-1 for authoritative biological context, if applicable. All use is for research only.

Buffer Applications

Buffer-specific guidance is not applicable without knowledge of the compound’s acid/base properties and solubility. No pKa, buffering range, or ionic form was provided for this item.

If your workflow requires aqueous use:

• Establish solubility in relevant buffers (e.g., PBS, HEPES, Tris) across pH 6–8 and ionic strengths typical for your assays. Use co-solvents (DMSO ≤1–2% v/v) only as necessary.
• If the compound is acidic or basic, prepare the conjugate salt to enhance solubility (e.g., hydrochloride/mesylate for bases; sodium/potassium salt for acids) after confirming structure.
• Filter sterilize through 0.22 μm if sterile solutions are needed; record final concentration and storage conditions.

No item-specific buffer recipes can be offered based on the current Product Data; refer to the CoA/Spec Sheet.

Green Alternatives

Without a confirmed structure and solvent/class information for CAS 4802-85-1, compound-specific green chemistry substitution cannot be responsibly recommended.

General strategies you can apply regardless of identity:

• Solvents: prefer greener media such as 2-methyltetrahydrofuran (2-MeTHF) over THF, cyclopentyl methyl ether (CPME) or MTBE over DCM/CHCl3, ethyl acetate over toluene/DMF where feasible, and water/ethanol systems when compatible.
• Reagents: choose catalytic over stoichiometric methods (e.g., catalytic hydrogenation vs metal hydrides), electrochemical or photoredox routes over high-oxidation-state reagents, and benign oxidants (O2, H2O2 with appropriate catalysts) where selectivity allows.
• Energy: adopt room-temperature or flow processes; use microwave selectively to shorten times and reduce byproducts.
• Workup/waste: design crystallization-based purifications, avoid halogenated solvents, and implement in-process solvent recycling.

If the compound proves to be a solvent, monomer, or reagent with known greener analogs, map its function to the CHEM21 or ACS solvent guides and select the nearest preferred alternative. Update risk assessments and LCA metrics accordingly.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or processing application is provided for this item, and no assumptions should be made without a confirmed identity.

General, non-clinical notes (research/manufacturing context only):

• For materials intended as process aids or intermediates, ensure compliance with relevant compendial monographs (USP/EP/JP) if they exist for the confirmed substance; absent such, develop an internal specification aligned to ICH Q6A.
• Assess elemental impurities (ICH Q3D), residual solvents (ICH Q3C), and potential nitrosamine risks depending on structure and process history.
• If used as an excipient prototype in pre-formulation, characterize hygroscopicity, polymorphism, particle size, and compatibility with actives and common excipients via DSC/TGA/FTIR.

No therapeutic or clinical claims are made. This product is supplied strictly for research use only, as stated in the Product Data.

Physical Properties

Only item-specific properties can be reported authoritatively. For this listing, the following were provided:

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Physical state (solid/liquid), color, odor: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
• Density / Specific gravity: Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Vapor pressure / Vapor density: Not specified for this item; refer to SDS.
• Partition coefficient (logP/logD): Not specified for this item; refer to literature or CoA if available.
• pKa values: Not specified for this item; refer to literature where structure is known.
• Solubility profile (water/organics): Not specified for this item; refer to CoA/Spec Sheet.

Practical guidance for unknown/unspecified materials (general):

• Begin with a micro-scale solubility screen (e.g., water, MeOH, EtOH, ACN, DMSO, DMF, acetone, EtOAc, toluene, hexanes) at room temperature and 40–50 °C.
• If the form is ambiguous, test mp via a micro hot-stage; for liquids, record RI at 20 °C and density by pycnometer.
• For chromatographic behavior, run a thin-layer chromatography (TLC) panel under multiple eluents (normal and reversed phase) and assess UV activity (254/365 nm) and staining (e.g., KMnO4, vanillin).

Quality and Grades

Item-specific quality details supplied for this catalog entry:

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

Guidance on interpreting quality information (general):

• When the grade is unspecified, the default assumption should not be made. Verify whether the material is technical grade, research grade, analytical reagent (AR), HPLC/LC–MS grade, or another specialty grade on the CoA.
• If UV-absorptivity at analytical wavelengths matters (e.g., HPLC mobile phase additives/solvents), prioritize HPLC/LC–MS grade materials with low background and stringent filtration.
• For reactive monomers, aldehydes, or peroxidizable ethers, stabilizer content (e.g., BHT, MEHQ) impacts polymerization and downstream reactivity. If your application is inhibitor-sensitive, request stabilizer-free lots and plan for inhibitor removal.
• Purity reporting: a single assay % does not capture trace impurities (water, peroxides, metals, residual solvents). When critical, request full impurity profiles and residual solvent data. For catalysis or materials work, ppm metal limits can be pivotal—verify by ICP where needed.
• Traceability: record lot number, manufacture date, and any special testing (Karl Fischer, GC/LC area%) when receiving the item. Attach the CoA to your ELN entry for this SKU.

Reaction and Applications

Manufacturer-provided application notes: none for this item.

Because the compound’s functional class is not specified, reaction-specific guidance cannot be asserted. Nevertheless, for researchers evaluating a new or code-designated small molecule (e.g., screening hit or building block), the following general workflows are effective:

• Identity and purity confirmation: obtain 1H/13C NMR (plus 19F/31P if applicable), HRMS, and HPLC/GC purity. For isomeric uncertainty, use 2D NMR (HSQC/HMBC/COSY) and, where relevant, chiral HPLC.
• Stability profiling: conduct forced-degradation microtests (heat, light, oxidative, acidic/basic, aqueous) to understand storage and reaction compatibility. Monitor by LC–UV/MS.
• Small-scale reactivity scouting: if the target is meant as a building block, explore mild derivatizations (acylation/alkylation/oxidation/reduction) under orthogonal conditions to map functional group tolerance.
• If metal-catalyzed cross-coupling is intended, first establish presence of suitable handles (aryl halide, boronic acid/ester, vinyl group) from the structural data; then apply standard Pd/Ni toolkits with literature benchmark conditions.
• In biotesting contexts, prepare DMSO stocks, confirm solubility upon dilution, and assess adsorption to plastics; quantify actual assay concentration by LC–MS to avoid false negatives.

Please consult the CoA or structure reference for CAS 4802-85-1 to enable reaction-class–specific recommendations.

Reaction Conditions

No reaction-class or condition set can be tied to this product without a verified structure or functional group information. The following is general, literature-aligned guidance for early scouting and condition development:

• Solvent choice: begin with polar aprotic (DMF/DMAc/DMSO/MeCN) and switch to less polar (THF/2-MeTHF/EtOAc/toluene) as dictated by solubility and selectivity. For aqueous chemistry, consider MeCN/water or t-BuOH/water mixtures.
• Temperature: start at 20–25 °C; escalate to 50–80 °C for sluggish reactions. For unstable substrates, use 0–10 °C or flow to manage exotherms.
• Bases/acids: screen inorganic bases (K2CO3, Cs2CO3, NaOtBu) and organic bases (DIPEA, DBU) where nucleophilicity is needed; use weak acids (AcOH) or Lewis acids (ZnCl2, BF3·OEt2) judiciously when activating carbonyls or heteroatoms.
• Catalysis: if cross-coupling is relevant, explore Pd(0/II) with dialkylbiaryl phosphines, or Ni(0/II) with NHC/bipyridyl ligands. For hydrogenations, use Pd/C, PtO2, or Raney Ni under 1–5 bar H2 as a starting point.
• Workup: quench carefully, extract with greener solvents where possible, and monitor conversions by LC or GC. Purify via flash or preparative LC as guided by polarity.

Please adapt to the confirmed functional group landscape once the identity tied to CAS 4802-85-1 is established.

Safety and Handling

Item-specific safety data supplied for this product:

• Signal word (GHS): Not specified for this item; refer to SDS.
• Hazard statements (H-codes): Not specified for this item; refer to SDS.
• GHS classification/pictograms: Not specified for this item; refer to SDS.

General laboratory safety (applicable regardless of classification):

• Handle in a well-ventilated fume hood with appropriate PPE: lab coat, safety glasses, and chemical-resistant gloves suitable for the solvent system (e.g., nitrile).
• Avoid inhalation of vapors, dust, or mists; avoid skin and eye contact. Do not ingest. Wash thoroughly after handling.
• Incompatibilities and reactivity are unknown from the Product Data; segregate from oxidizers, acids/bases, and reactive metals until specific data are confirmed.
• First aid (overview; defer to SDS): eye contact—rinse cautiously with water for several minutes; skin—wash with soap and water; inhalation—move to fresh air; ingestion—rinse mouth, seek medical attention. Provide SDS to responders.
• Spill response: contain and absorb with inert material (vermiculite, sand). For solids, avoid dust generation; for liquids, stop source if safe. Dispose of waste according to local regulations.
• Fire safety: without known flash point, choose conservative measures—use CO2, dry chemical, or foam; cool containers with water spray.

Always consult the product’s SDS for authoritative hazard, toxicology, and exposure controls before use.

Solvent Selection

This product’s solvent-related characteristics (polarity, miscibility, specific solubility parameters) are not provided in the Product Data and cannot be inferred without a confirmed structure.

Practical approach when solvent behavior is unknown:

• Perform a tiered solubility screen at small scale (1–2 mg in 0.5 mL): water, buffered saline (pH 7.4), methanol, ethanol, isopropanol, acetonitrile, acetone, ethyl acetate, THF/2-MeTHF, DCM, toluene, hexanes, DMF/DMAc, DMSO.
• If intended for bioassays, prioritize DMSO stock solutions (e.g., 10–50 mM), then dilute into aqueous buffers with co-solvent <1–2% v/v to minimize precipitation. Confirm by visual check and LC analysis.
• For purification, test both normal-phase (silica; hexanes/EtOAc or DCM/MeOH) and reversed-phase (C18; water/MeCN with 0.1% formic acid or ammonium bicarbonate) conditions.
• Record dielectric and Hansen solubility outcomes where available; use them to rationalize crystallization/recrystallization choices (e.g., DCM/hexanes for oils, EtOAc/hexanes for nonpolar solids, IPA/water for polar organics).

If the CoA provides a recommended solvent or solubility limit for CAS 4802-85-1, follow that guidance preferentially.

Storage and Reconstitution

Item-specific storage and shipping:

• Storage Conditions: Room temperature (as provided in Product Data).
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
• Physical form/Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General best practices in absence of full specifications:

• Store in the original, tightly closed container, protected from moisture and direct light. Consider adding desiccant if the compound is hygroscopic (to be confirmed from CoA/SDS).
• If volatile or oxygen-sensitive (unknown here), minimize headspace and consider inert-atmosphere storage (argon/nitrogen) and amber vials.
• For solution preparation, choose a solvent after conducting a small solubility screen. Filter solutions (0.22 μm PTFE/nylon) to remove particulates prior to use in analytical or biological assays.
• If preparing DMSO or organic stocks, aliquot into single-use portions to avoid repeated freeze–thaw or prolonged bench exposure.
• Clearly label all secondary containers with SKU (A1002023), item name (AC1LJ1G5), lot number, concentration, solvent, and preparation date.

Always refer to the product’s CoA and SDS for definitive storage limits, stability, and reconstitution guidance.

Research Use Note: For research use only.

Structure and Identity

Item-specific identifiers (as provided):

• SKU: A1002023
• Product Name (catalog label): AC1LJ1G5
• CAS: 4802-85-1
• PubChem CID: 915229
• InChIKey (as-listed): 309955 (note: this is not in the standard 27-character InChIKey format; provided here verbatim from Product Data)
• 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 description:

• Structural features, functional groups, ring systems, and stereochemistry cannot be detailed without an authoritative structure. No structure was provided in the Product Data. Please consult the Certificate of Analysis (CoA), Specification Sheet, or SDS for definitive structural information associated with CAS 4802-85-1.

Notes to users:

• If you are verifying identity in-house, we recommend recording: high-resolution MS (HRMS), 1H/13C NMR, and, where applicable, IR and elemental analysis. Compare against an authentic spectral reference for the CAS number listed.
• If the compound is novel or a screening hit (the product name resembles a registry/code), maintain the internal ID (AC1LJ1G5) consistently across ELN, inventory, and data files to ensure traceability.

Synthetic Utility

Synthetic roles and transformations depend on functional groups, which are not available from the current Product Data for CAS 4802-85-1. Accordingly, no compound-specific reactivity claims are made here.

General strategies for establishing synthetic utility of an unfamiliar small molecule/building block:

• Perform diagnostic derivatizations to confirm functionality (e.g., silylation for alcohols, Boc/CBZ protection for amines, oxime formation for aldehydes/ketones, esterification for acids). Validate by NMR/HRMS.
• Map orthogonality: test compatibility with acid/base, nucleophiles/electrophiles, oxidants/reductants using micro-reactions to reveal synthetic “handles.”
• If aromatic/heteroaromatic, probe cross-coupling feasibility (Suzuki–Miyaura, Buchwald–Hartwig, Sonogashira) after verifying appropriate leaving groups or boron species.
• If alkenes/alkynes are present, evaluate hydrogenation, hydrofunctionalization, and cycloaddition routes to expand SAR.
• Use chemoselective conditions and protect/deprotect sequences only as needed; keep processes convergent and enable late-stage diversification for library synthesis.

Once the definitive structure for this CAS is confirmed, consult reaction-specific literature to align conditions and anticipate yields and byproducts.

Target Specificity

Target/epitope specificity, species reactivity, clone/isotype, and related immunochemical attributes are not applicable to this listing or are not provided. No antibody or biological macromolecule data were supplied in the Product Data.

If the compound is intended as a small-molecule probe, define its target specificity empirically using binding assays, enzymology, or phenotypic profiling after the structure is confirmed. Record Kd/Ki/IC50 with full assay conditions for reproducibility.