3-amino-2-[(2-phenylphenyl)amino]benzoic acid

• ChemBase ID: 78516
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: N(c1c(cccc1)c1ccccc1)c1c(cccc1N)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1Nc1ccccc1c1ccccc1)N
• InChI: InChI=1S/C19H16N2O2/c20-16-11-6-10-15(19(22)23)18(16)21-17-12-5-4-9-14(17)13-7-2-1-3-8-13/h1-12,21H,20H2,(H,22,23)
• InChIKey: ITZDTEMQHMKVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2-phenylphenyl)amino]benzoic acid
• IUPAC Traditional name: 3-amino-2-[(2-phenylphenyl)amino]benzoic acid
• Synonyms: 3-Amino-2-(biphenyl-2-ylamino)benzoic acid

Database IDs

• CAS Number: 893613-05-3
• MDL Number: MFCD08056213
• PubChem SID: 162043282
• PubChem CID: 16740481

CALCULATED PROPERTIES

• Acid pKa: 4.559973
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.1831136
• LogD (pH = 7.4): 2.4128034
• Log P: 5.045024
• Molar Refractivity: 91.637 cm^3
• Polarizability: 35.506893 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant