4-chloro-3-{[(3-methylphenyl)carbamoyl]amino}benzoic acid

• ChemBase ID: 279889
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1Cl)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)Nc1cccc(c1)C
• InChI: InChI=1S/C15H13ClN2O3/c1-9-3-2-4-11(7-9)17-15(21)18-13-8-10(14(19)20)5-6-12(13)16/h2-8H,1H3,(H,19,20)(H2,17,18,21)
• InChIKey: AMQLEVOLXUVLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[(3-methylphenyl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 4-chloro-3-{[(3-methylphenyl)carbamoyl]amino}benzoic acid
• Synonyms: 4-chloro-3-({[(3-methylphenyl)amino]carbonyl}amino)benzoic acid

Database IDs

• MDL Number: MFCD08445032
• PubChem SID: 164335799
• PubChem CID: 16228456

CALCULATED PROPERTIES

• Acid pKa: 3.9395933
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3261456
• LogD (pH = 7.4): 0.7008748
• Log P: 3.8937042
• Molar Refractivity: 83.155 cm^3
• Polarizability: 30.102793 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.886

Product Information

• Purity: 95%