2-[4-(3-aminophenyl)phenyl]acetic acid

• ChemBase ID: 800346
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(C(=O)O)c1ccc(cc1)c1cc(ccc1)N
• Canonical SMILES: OC(=O)Cc1ccc(cc1)c1cccc(c1)N
• InChI: InChI=1S/C14H13NO2/c15-13-3-1-2-12(9-13)11-6-4-10(5-7-11)8-14(16)17/h1-7,9H,8,15H2,(H,16,17)
• InChIKey: NAAHKTGYIYVJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-aminophenyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(3-aminophenyl)phenyl]acetic acid
• Synonyms: (3'-Amino-biphenyl-4-yl)-acetic acid

Database IDs

• CAS Number: 886363-12-8

CALCULATED PROPERTIES

• Acid pKa: 3.6365047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4167836
• LogD (pH = 7.4): -0.2694321
• Log P: 1.7846977
• Molar Refractivity: 67.2022 cm^3
• Polarizability: 26.62897 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%