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

• ChemBase ID: 86817
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: N(c1ccc(cc1)C)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H11ClN2O/c1-9-2-4-11(5-3-9)16-13(17)10-6-7-15-12(14)8-10/h2-8H,1H3,(H,16,17)
• InChIKey: MHOVCNNBEVBVLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methylphenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(4-methylphenyl)pyridine-4-carboxamide
• Synonyms: N4-(4-methylphenyl)-2-chloroisonicotinamide; 2-Chloro-N-(p-tolyl)isonicotinamide; 2-Chloro-N-(p-tolyl)pyridine-4-carboxamide; 2-Chloro-N-(4-methylphenyl)pyridine-4-carboxamide

Database IDs

• CAS Number: 680217-41-8
• MDL Number: MFCD00278151
• PubChem SID: 162073933
• PubChem CID: 2800357

CALCULATED PROPERTIES

• Acid pKa: 13.021941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1851015
• LogD (pH = 7.4): 3.1851006
• Log P: 3.1851015
• Molar Refractivity: 70.3419 cm^3
• Polarizability: 25.736046 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
• TSCA Listed: 否
• 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%