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

• ChemBase ID: 800345
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: C(C(=O)O)c1cccc(c1)c1cc(ccc1)N
• Canonical SMILES: OC(=O)Cc1cccc(c1)c1cccc(c1)N
• InChI: InChI=1S/C14H13NO2/c15-13-6-2-5-12(9-13)11-4-1-3-10(7-11)8-14(16)17/h1-7,9H,8,15H2,(H,16,17)
• InChIKey: WUWAEOOQQHLCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-11-7

CALCULATED PROPERTIES

• Acid pKa: 3.8143938
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6007684
• LogD (pH = 7.4): -0.09127324
• Log P: 1.8731575
• Molar Refractivity: 67.2022 cm^3
• Polarizability: 26.629183 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%