4-methyl-3-[(phenylcarbamoyl)amino]benzoic acid

• ChemBase ID: 278024
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1C)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cc(ccc1C)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C15H14N2O3/c1-10-7-8-11(14(18)19)9-13(10)17-15(20)16-12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)(H2,16,17,20)
• InChIKey: BPZAOKROQZOTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(phenylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 4-methyl-3-[(phenylcarbamoyl)amino]benzoic acid
• Synonyms: 4-methyl-3-[(phenylcarbamoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD07093101
• PubChem SID: 164333934
• PubChem CID: 16228571

CALCULATED PROPERTIES

• Acid pKa: 4.125034
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8997855
• LogD (pH = 7.4): 0.20659712
• Log P: 3.2896595
• Molar Refractivity: 78.3502 cm^3
• Polarizability: 28.180426 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309 - 311°C
• Hydrophobicity(logP): 3.038

Product Information

• Purity: 95%