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

• ChemBase ID: 279681
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1Cl)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C14H11ClN2O3/c15-11-7-6-9(13(18)19)8-12(11)17-14(20)16-10-4-2-1-3-5-10/h1-8H,(H,18,19)(H2,16,17,20)
• InChIKey: NTNWDUSRCCWYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444763
• PubChem SID: 164335591
• PubChem CID: 16228201

CALCULATED PROPERTIES

• Acid pKa: 3.9395933
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8127242
• LogD (pH = 7.4): 0.18745333
• Log P: 3.3802826
• Molar Refractivity: 78.1138 cm^3
• Polarizability: 28.345922 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.387

Product Information

• Purity: 95%