4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzoic acid

• ChemBase ID: 311143
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(nc2c(n1C)cccc2)CNc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H15N3O2/c1-19-14-5-3-2-4-13(14)18-15(19)10-17-12-8-6-11(7-9-12)16(20)21/h2-9,17H,10H2,1H3,(H,20,21)
• InChIKey: ZGCFJSLTGOSGBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(1-methyl-1,3-benzodiazol-2-yl)methyl]amino}benzoic acid
• Synonyms: 4-{[(1-methyl-1H-benzimidazol-2-yl)methyl]amino}benzoic acid

Database IDs

• CAS Number: 328559-27-9
• MDL Number: MFCD01056119

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4831228
• LogD (pH = 7.4): -0.20247783
• Log P: 1.7162904
• Molar Refractivity: 81.2548 cm^3
• Polarizability: 31.302351 Å^3
• Polar Surface Area: 67.15 Å^2