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

• ChemBase ID: 279767
• Molecular Formular: C14H10Cl2N2O3
• Molecular Mass: 325.1468
• Monoisotopic Mass: 324.00684755
• SMILES: C(=O)(Nc1cc(C(=O)O)ccc1Cl)Nc1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C14H10Cl2N2O3/c15-9-2-1-3-10(7-9)17-14(21)18-12-6-8(13(19)20)4-5-11(12)16/h1-7H,(H,19,20)(H2,17,18,21)
• InChIKey: YVJFUGSOVOSVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444874
• PubChem SID: 164335677
• PubChem CID: 16228309

CALCULATED PROPERTIES

• Acid pKa: 3.9395933
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4167688
• LogD (pH = 7.4): 0.7914881
• Log P: 3.9843273
• Molar Refractivity: 82.9186 cm^3
• Polarizability: 30.275743 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.137

Product Information

• Purity: 95%