2-chloro-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide

• ChemBase ID: 164224
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: c1cnc(c(c1)C(=O)Nc1c(c(ccc1)Cl)C)Cl
• Canonical SMILES: Cc1c(cccc1Cl)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H10Cl2N2O/c1-8-10(14)5-2-6-11(8)17-13(18)9-4-3-7-16-12(9)15/h2-7H,1H3,(H,17,18)
• InChIKey: KOUWHZOQTCSWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-2-methylphenyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(3-chloro-2-methylphenyl)-3-pyridinecarboxamide; 2-Chloro-N-(3-chloro-2-methylphenyl)nicotinamide

Database IDs

• CAS Number: 57841-61-9
• PubChem SID: 162258359
• PubChem CID: 773694

CALCULATED PROPERTIES

• Acid pKa: 10.595014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7891417
• LogD (pH = 7.4): 3.7888827
• Log P: 3.7891462
• Molar Refractivity: 75.1467 cm^3
• Polarizability: 27.649155 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365480

An impurity of Clonixine (L488530). Clonixine is a nonsteroidal anti-inflammatory agent used as an analgesic.

REFERENCES

• Esteve, M.H., et al.: J. High Res. Chromatogr., 13, 445 (1990)