2-(4-aminophenyl)benzoic acid

• ChemBase ID: 55949
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(c2ccc(N)cc2)cccc1)C(=O)O
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H11NO2/c14-10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: DHTPJFVSTBGVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)benzoic acid
• IUPAC Traditional name: 2-(4-aminophenyl)benzoic acid
• Synonyms: 4'-Aminobiphenyl-2-carboxylic acid

Database IDs

• CAS Number: 25829-61-2
• MDL Number: MFCD00455851
• PubChem SID: 162060712
• PubChem CID: 611615

CALCULATED PROPERTIES

• Acid pKa: 3.1533668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.66721857
• LogD (pH = 7.4): -0.8424173
• Log P: 1.7058821
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.759176 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false