Cas no 673487-32-6 (4-methyl-1H-1,3-benzodiazole-2-carboxylic acid)

4-Methyl-1H-1,3-benzodiazole-2-carboxylic acid is a heterocyclic carboxylic acid derivative with a benzodiazole core structure. This compound is of interest in pharmaceutical and agrochemical research due to its potential as a versatile intermediate in the synthesis of biologically active molecules. The presence of both a carboxylic acid and a methyl-substituted benzodiazole moiety allows for further functionalization, enabling applications in medicinal chemistry, such as the development of enzyme inhibitors or receptor modulators. Its rigid aromatic structure contributes to stability, while the carboxylic acid group provides reactivity for coupling reactions. The compound is typically handled under controlled conditions due to its sensitivity. Analytical methods such as HPLC and NMR are recommended for purity verification.
4-methyl-1H-1,3-benzodiazole-2-carboxylic acid structure
673487-32-6 structure
Product Name:4-methyl-1H-1,3-benzodiazole-2-carboxylic acid
CAS No:673487-32-6
MF:C9H8N2O2
MW:176.172021865845
MDL:MFCD09751735
CID:502068
PubChem ID:42609118
Update Time:2025-10-17

4-methyl-1H-1,3-benzodiazole-2-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4-Methyl-1H-benzimidazole-2-carboxylic acid
    • 1H-Benzimidazole-2-carboxylic acid,4-methyl-
    • 1H-Benzimidazole-2-carboxylicacid, 7-methyl-
    • 4-Methyl-1H-benzo[d]imidazole-2-carboxylic acid
    • 7-methyl-1H-benzo[d]imidazole-2-carboxylic acid
    • 1H-Benzimidazole-2-carboxylicacid,4-methyl-(9CI)
    • 4-methyl-1H-1,3-benzodiazole-2-carboxylic acid
    • DTXSID50654916
    • 673487-32-6
    • FS-2670
    • MFCD09751735
    • A835720
    • 4-Methylbenzimidazole-2-carboxylic Acid
    • AMY25881
    • CS-0172078
    • 4-Methyl-1H-benzoimidazole-2-carboxylic acid
    • 4-Methyl-1H-benzo[d]imidazole-2-carboxylicacid
    • SCHEMBL1144691
    • 4-methyl-1H-Benzimidazole-2-carboxylicacid
    • 1H-Benzimidazole-2-carboxylic acid, 4-methyl-
    • SY101799
    • AKOS006328803
    • FT-0650244
    • J-515689
    • MDL： MFCD09751735
    • Inchi： 1S/C9H8N2O2/c1-5-3-2-4-6-7(5)11-8(10-6)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
    • InChI Key： OBQMQANOQQJNFK-UHFFFAOYSA-N
    • SMILES： OC(C1=NC2C(C)=CC=CC=2N1)=O

Computed Properties

  • Exact Mass: 176.05900
  • Monoisotopic Mass: 176.059
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 220
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 66A^2
  • XLogP3: 1.7

Experimental Properties

  • Color/Form: Pale-yellow to Yellow-brown Solid
  • Density: 1.4±0.1 g/cm3
  • Melting Point: No data available
  • Boiling Point: 444.5±38.0 °C at 760 mmHg
  • Flash Point: 222.6±26.8 °C
  • Refractive Index: 1.709
  • PSA: 65.98000
  • LogP: 1.56950
  • Vapor Pressure: 0.0±1.1 mmHg at 25°C

4-methyl-1H-1,3-benzodiazole-2-carboxylic acid Security Information

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4-methyl-1H-1,3-benzodiazole-2-carboxylic acid Production Method

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