4-[3-(aminomethyl)phenyl]benzoic acid

• ChemBase ID: 828827
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(=O)(c1ccc(c2cc(CN)ccc2)cc1)O
• Canonical SMILES: NCc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H13NO2/c15-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(16)17/h1-8H,9,15H2,(H,16,17)
• InChIKey: VUITXBJYPYIZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(aminomethyl)phenyl]benzoic acid
• IUPAC Traditional name: 4-[3-(aminomethyl)phenyl]benzoic acid
• Synonyms: 3'-(aminomethyl)biphenyl-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.058331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1287425
• LogD (pH = 7.4): 0.13781194
• Log P: 0.13971952
• Molar Refractivity: 66.9238 cm^3
• Polarizability: 27.002697 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.46
• LOG S: -1.25
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3