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

• ChemBase ID: 10989
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1c([nH]c2c1ccc(C(=O)O)c2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C9H8N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazole-6-carboxylic acid; 2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-3H-1,3-benzodiazole-5-carboxylic acid; 2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-Methyl-3H-benzoimidazole-5-carboxylic acid; 2-Methyl-3H-benzimidazole-5-carboxylic acid; 2-Methyl-1H-benzimidazole-5-carboxylic acid; 2-Methyl-1H-benzimidazole-6-carboxylic acid; 2-methyl-1H-benzo[d]imidazole-5-carboxylic acid; 2-methylbenzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 709-19-3
• MDL Number: MFCD00800488
• PubChem SID: 160974296
• PubChem CID: 1132609

CALCULATED PROPERTIES

• Acid pKa: 2.1445575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.63310283
• LogD (pH = 7.4): -1.428583
• Log P: -0.5980138
• Molar Refractivity: 46.6654 cm^3
• Polarizability: 18.73168 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300-314°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 98%