2-chloro-5-[(dimethylcarbamoyl)amino]benzoic acid

• ChemBase ID: 242066
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: c1(C(=O)O)c(ccc(NC(=O)N(C)C)c1)Cl
• Canonical SMILES: O=C(N(C)C)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C10H11ClN2O3/c1-13(2)10(16)12-6-3-4-8(11)7(5-6)9(14)15/h3-5H,1-2H3,(H,12,16)(H,14,15)
• InChIKey: VSIRVBZUTZORMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(dimethylcarbamoyl)amino]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(dimethylcarbamoyl)amino]benzoic acid
• Synonyms: 2-chloro-5-[(dimethylcarbamoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD14596153
• PubChem SID: 164297976
• PubChem CID: 61194770

CALCULATED PROPERTIES

• Acid pKa: 2.9022303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9644094
• LogD (pH = 7.4): -1.8987195
• Log P: 1.5863904
• Molar Refractivity: 61.4521 cm^3
• Polarizability: 22.514988 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 1.314

Product Information

• Purity: 95%