2-chloro-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase ID: 49356
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(c1c(nccc1)Cl)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cccnc1Cl)C
• InChI: InChI=1S/C9H11ClN2O/c1-6(2)12-9(13)7-4-3-5-11-8(7)10/h3-6H,1-2H3,(H,12,13)
• InChIKey: VOZRJJMDZPIFHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-isopropylpyridine-3-carboxamide
• Synonyms: 2-Chloro-N-isopropylnicotinamide

Database IDs

• MDL Number: MFCD01356915
• PubChem SID: 162054119
• PubChem CID: 902044

CALCULATED PROPERTIES

• Acid pKa: 12.750825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4274932
• LogD (pH = 7.4): 1.4274929
• Log P: 1.4274945
• Molar Refractivity: 52.9097 cm^3
• Polarizability: 19.766005 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false