2-chloro-N-[(4-methylphenyl)methyl]pyridine-4-carboxamide

• ChemBase ID: 299864
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: Cc1ccc(cc1)CNC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H13ClN2O/c1-10-2-4-11(5-3-10)9-17-14(18)12-6-7-16-13(15)8-12/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: YXCQRSOVKAIPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 132222-34-5
• MDL Number: MFCD09862998
• PubChem SID: 180685395
• PubChem CID: 15115859

CALCULATED PROPERTIES

• Acid pKa: 13.798033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8920057
• LogD (pH = 7.4): 2.892006
• Log P: 2.8920062
• Molar Refractivity: 73.3961 cm^3
• Polarizability: 27.392189 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• 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%