1-methyl-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 67723
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1nc2c(n1C)cc(cc2)C(=O)O
• Canonical SMILES: Cn1cnc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C9H8N2O2/c1-11-5-10-7-3-2-6(9(12)13)4-8(7)11/h2-5H,1H3,(H,12,13)
• InChIKey: GKPKZMOUMKZJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1-Methyl-1H-benzo[d]imidazole-6-carboxylic acid; 1-Methyl-1H-benzimidazole-6-carboxylic acid

Database IDs

• CAS Number: 53484-18-7
• MDL Number: MFCD11043014
• PubChem SID: 162033458
• PubChem CID: 22154371

CALCULATED PROPERTIES

• Acid pKa: 3.2164552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1401782
• LogD (pH = 7.4): -1.5032784
• Log P: -0.030202504
• Molar Refractivity: 47.1214 cm^3
• Polarizability: 18.73196 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%