4-[(phenylcarbamoyl)amino]benzoic acid

• ChemBase ID: 247322
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: C(=O)(Nc1ccc(C(=O)O)cc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12N2O3/c17-13(18)10-6-8-12(9-7-10)16-14(19)15-11-4-2-1-3-5-11/h1-9H,(H,17,18)(H2,15,16,19)
• InChIKey: WWHQSKZQAUJERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(phenylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 4-[(phenylcarbamoyl)amino]benzoic acid
• Synonyms: 4-[(anilinocarbonyl)amino]benzoic acid

Database IDs

• CAS Number: 5467-09-4
• MDL Number: MFCD00020313
• PubChem SID: 164303232
• PubChem CID: 231278

CALCULATED PROPERTIES

• Acid pKa: 4.1378613
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.398577
• LogD (pH = 7.4): -0.29854283
• Log P: 2.776238
• Molar Refractivity: 73.309 cm^3
• Polarizability: 26.41844 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 3.099

Product Information

• Purity: 95%