3-(5-methoxy-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 310467
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCC(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-16-7-2-3-8-9(6-7)13-10(12-8)4-5-11(14)15/h2-3,6H,4-5H2,1H3,(H,12,13)(H,14,15)
• InChIKey: BERQTZASCMALML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methoxy-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-methoxy-1H-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-(5-methoxy-1H-benzimidazol-2-yl)propanoic acid

Database IDs

• CAS Number: 37640-73-6
• MDL Number: MFCD01603684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5890936
• LogD (pH = 7.4): -1.8717235
• Log P: -0.48552135
• Molar Refractivity: 56.7657 cm^3
• Polarizability: 23.195961 Å^3
• Polar Surface Area: 75.21 Å^2