methyl 3-(1H-1,3-benzodiazol-2-yl)benzoate

• ChemBase ID: 73649
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: n1c(c2cc(ccc2)C(=O)OC)[nH]c2ccccc12
• Canonical SMILES: COC(=O)c1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H12N2O2/c1-19-15(18)11-6-4-5-10(9-11)14-16-12-7-2-3-8-13(12)17-14/h2-9H,1H3,(H,16,17)
• InChIKey: SDZFFOAJFKWQMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-1,3-benzodiazol-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(1H-1,3-benzodiazol-2-yl)benzoate
• Synonyms: 3-(1H-Benzoimidazol-2-yl)-benzoic acid methyl ester; Methyl 3-(1H-benzimidazol-2-yl)benzoate

Database IDs

• CAS Number: 421552-88-7
• MDL Number: MFCD06660381
• PubChem SID: 162038568
• PubChem CID: 16740737

CALCULATED PROPERTIES

• Acid pKa: 11.451094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1459901
• LogD (pH = 7.4): 3.2855809
• Log P: 3.2877512
• Molar Refractivity: 82.0954 cm^3
• Polarizability: 29.362637 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful