2-(3-aminophenyl)benzoic acid

• ChemBase ID: 293632
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: O=C(c1ccccc1c1cccc(N)c1)O
• Canonical SMILES: Nc1cccc(c1)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H11NO2/c14-10-5-3-4-9(8-10)11-6-1-2-7-12(11)13(15)16/h1-8H,14H2,(H,15,16)
• InChIKey: UJLZGGUKWSTQJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)benzoic acid
• IUPAC Traditional name: 2-(3-aminophenyl)benzoic acid
• Synonyms: 3'-Amino-[1,1'-biphenyl]-2-carboxylic acid; 3'-Amino-biphenyl-2-carboxylic acid

Database IDs

• CAS Number: 67856-54-6
• PubChem SID: 180679163
• PubChem CID: 21191132

CALCULATED PROPERTIES

• Acid pKa: 3.3609817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6497961
• LogD (pH = 7.4): -0.84868634
• Log P: 1.6363723
• Molar Refractivity: 63.1508 cm^3
• Polarizability: 24.763098 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%