2-chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide

• ChemBase ID: 299868
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: Cc1ccc(c(c1)Cl)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c1-8-2-3-11(10(14)6-8)17-13(18)9-4-5-16-12(15)7-9/h2-7H,1H3,(H,17,18)
• InChIKey: WCYSDYWLSXIWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-(2-chloro-4-methylphenyl)isonicotinamide; 2-Chloro-N-(2-chloro-4-methylphenyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 1040068-06-1
• MDL Number: MFCD11540597
• PubChem SID: 180685399
• PubChem CID: 28879769

CALCULATED PROPERTIES

• Acid pKa: 12.06327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.789146
• LogD (pH = 7.4): 3.7891371
• Log P: 3.7891462
• Molar Refractivity: 75.1467 cm^3
• Polarizability: 27.645962 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-62
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%