3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid

• ChemBase ID: 276576
• Molecular Formular: C14H10Cl2N2O3
• Molecular Mass: 325.1468
• Monoisotopic Mass: 324.00684755
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)Cl)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)Cl)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C14H10Cl2N2O3/c15-11-5-4-10(7-12(11)16)18-14(21)17-9-3-1-2-8(6-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
• InChIKey: RAPJIPXYCVHSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
• IUPAC Traditional name: 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid
• Synonyms: 3-{[(3,4-dichlorophenyl)carbamoyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD00090069
• PubChem SID: 164332486
• PubChem CID: 4102909

CALCULATED PROPERTIES

• Acid pKa: 3.9157078
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3937683
• LogD (pH = 7.4): 0.778884
• Log P: 3.9843273
• Molar Refractivity: 82.9186 cm^3
• Polarizability: 30.28606 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 4.547

Product Information

• Purity: 95%