2-chloro-N-(2-methylpropyl)pyridine-3-carboxamide

• ChemBase ID: 49458
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(C(=O)NCC(C)C)c(nccc1)Cl
• Canonical SMILES: CC(CNC(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C10H13ClN2O/c1-7(2)6-13-10(14)8-4-3-5-12-9(8)11/h3-5,7H,6H2,1-2H3,(H,13,14)
• InChIKey: JEMSNVJDMIJWNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylpropyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2-methylpropyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-isobutylnicotinamide

Database IDs

• MDL Number: MFCD01350217
• PubChem SID: 162054221
• PubChem CID: 4289923

CALCULATED PROPERTIES

• Acid pKa: 12.621065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8984134
• LogD (pH = 7.4): 1.8984125
• Log P: 1.8984147
• Molar Refractivity: 57.4865 cm^3
• Polarizability: 21.59832 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false