3-(3-aminophenyl)benzoic acid

• ChemBase ID: 800344
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1c(cc(cc1)c1cc(ccc1)N)C(=O)O
• Canonical SMILES: Nc1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: RQKFSJNOPKCEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)benzoic acid
• IUPAC Traditional name: 3-(3-aminophenyl)benzoic acid
• Synonyms: 3'-Amino-biphenyl-3-carboxylic acid

Database IDs

• CAS Number: 124221-71-2

CALCULATED PROPERTIES

• Acid pKa: 3.6420689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9391083
• LogD (pH = 7.4): -0.69883615
• Log P: 1.808073
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.758097 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%