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

• ChemBase ID: 299584
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: CC(C)CNC(=O)c1ccnc(c1)Cl
• Canonical SMILES: CC(CNC(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C10H13ClN2O/c1-7(2)6-13-10(14)8-3-4-12-9(11)5-8/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: KQNNEIJNGSZQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylpropyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-methylpropyl)pyridine-4-carboxamide
• Synonyms: 2-Chloro-N-isobutylisonicotinamide; 2-Chloro-N-isobutylpyridine-4-carboxamide

Database IDs

• CAS Number: 131418-16-1
• MDL Number: MFCD11128613
• PubChem SID: 180685115
• PubChem CID: 15115852

CALCULATED PROPERTIES

• Acid pKa: 13.809463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8984141
• LogD (pH = 7.4): 1.8984146
• Log P: 1.8984147
• Molar Refractivity: 57.4865 cm^3
• Polarizability: 21.583168 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%