2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid

• ChemBase ID: 241002
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(c(cc(NC(=O)N(C)C)cc1)Cl)C(=O)O
• Canonical SMILES: O=C(N(C)C)Nc1ccc(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-7(9(14)15)8(11)5-6/h3-5H,1-2H3,(H,12,16)(H,14,15)
• InChIKey: RXKVDCNQFKONLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid
• Synonyms: 2-chloro-4-[(dimethylcarbamoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD14659074
• PubChem SID: 164296912
• PubChem CID: 14651092

CALCULATED PROPERTIES

• Acid pKa: 3.1404784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7466098
• LogD (pH = 7.4): -1.8689488
• Log P: 1.5863904
• Molar Refractivity: 61.4521 cm^3
• Polarizability: 22.518356 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%