4-(3-aminophenyl)benzoic acid

• ChemBase ID: 91549
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: OC(=O)c1ccc(cc1)c1cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H11NO2/c14-12-3-1-2-11(8-12)9-4-6-10(7-5-9)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: QUVFHVHLCFFINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-aminophenyl)benzoic acid
• IUPAC Traditional name: 4-(3-aminophenyl)benzoic acid
• Synonyms: 3'-Amino[1,1'-biphenyl]-4-carboxylic acid; 3'-Amino-biphenyl-4-carboxylic acid; 3'-Amino-[1,1'-biphenyl]-4-carboxylic acid

Database IDs

• CAS Number: 124221-69-8
• MDL Number: MFCD03424680
• PubChem SID: 162078248
• PubChem CID: 2756355

CALCULATED PROPERTIES

• Acid pKa: 4.3582273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0029908
• LogD (pH = 7.4): -0.6617244
• Log P: 1.8764904
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.7588 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%