2-[(4-aminophenyl)carbamoyl]benzoic acid

• ChemBase ID: 22598
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H12N2O3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-8H,15H2,(H,16,17)(H,18,19)
• InChIKey: FFTSAKMFNTZBBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-aminophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-aminophenyl)carbamoyl]benzoic acid
• Synonyms: 2-[(4-Aminoanilino)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD00432427
• PubChem SID: 160985905
• PubChem CID: 12481492

CALCULATED PROPERTIES

• Acid pKa: 2.741095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5629174
• LogD (pH = 7.4): -1.578987
• Log P: 0.818394
• Molar Refractivity: 73.5481 cm^3
• Polarizability: 26.413797 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false