methyl 1H-1,3-benzodiazole-4-carboxylate

• ChemBase ID: 294035
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: COC(=O)c1cccc2c1nc[nH]2
• Canonical SMILES: COC(=O)c1cccc2c1nc[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-3-2-4-7-8(6)11-5-10-7/h2-5H,1H3,(H,10,11)
• InChIKey: UZMYAXZLWVFGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-1,3-benzodiazole-4-carboxylate
• IUPAC Traditional name: methyl 1H-1,3-benzodiazole-4-carboxylate
• Synonyms: Methyl 1H-benzo[d]imidazole-4-carboxylate

Database IDs

• CAS Number: 37619-25-3
• MDL Number: MFCD09910212
• PubChem SID: 180679566
• PubChem CID: 14970852

CALCULATED PROPERTIES

• Acid pKa: 10.451677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2334794
• LogD (pH = 7.4): 1.2622473
• Log P: 1.2629809
• Molar Refractivity: 46.9938 cm^3
• Polarizability: 19.070467 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%