2-chloro-N-(2,4-dimethylphenyl)pyridine-4-carboxamide

• ChemBase ID: 299690
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: Cc1ccc(c(c1)C)NC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H13ClN2O/c1-9-3-4-12(10(2)7-9)17-14(18)11-5-6-16-13(15)8-11/h3-8H,1-2H3,(H,17,18)
• InChIKey: DXAKDGQGKMYPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019466-33-1
• MDL Number: MFCD11522852
• PubChem SID: 180685221
• PubChem CID: 28376015

CALCULATED PROPERTIES

• Acid pKa: 13.09954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6985228
• LogD (pH = 7.4): 3.698522
• Log P: 3.6985228
• Molar Refractivity: 75.3831 cm^3
• Polarizability: 27.499344 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%