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

• ChemBase ID: 293446
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: Cn1c(nc2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H8N2O2/c1-11-7-5-3-2-4-6(7)10-8(11)9(12)13/h2-5H,1H3,(H,12,13)
• InChIKey: YHHVGKXAIOVFOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20572-01-4
• MDL Number: MFCD01836869
• PubChem SID: 180678977
• PubChem CID: 3159705

CALCULATED PROPERTIES

• Acid pKa: 1.638162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93734604
• LogD (pH = 7.4): -1.9550583
• Log P: 0.91783977
• Molar Refractivity: 46.5986 cm^3
• Polarizability: 18.74482 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%