methyl 1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 271274
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11)
• InChIKey: LKUBWDNDGBVKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5805-53-8
• MDL Number: MFCD03413579
• PubChem SID: 164327184
• PubChem CID: 576526

CALCULATED PROPERTIES

• Acid pKa: 7.6996837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4378988
• LogD (pH = 7.4): 1.2898846
• Log P: 1.4405259
• Molar Refractivity: 46.471 cm^3
• Polarizability: 19.079124 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%; 95+%