2-chloro-N-(pyridin-2-yl)propanamide

• ChemBase ID: 72341
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: C(=O)(Nc1ncccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccn1
• InChI: InChI=1S/C8H9ClN2O/c1-6(9)8(12)11-7-4-2-3-5-10-7/h2-6H,1H3,(H,10,11,12)
• InChIKey: CGOIKYFFLOPCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyridin-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(pyridin-2-yl)propanamide
• Synonyms: 2-Chloro-N-pyridin-2-ylpropanamide

Database IDs

• PubChem SID: 162104162
• PubChem CID: 16789014

CALCULATED PROPERTIES

• Acid pKa: 11.776492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6803371
• LogD (pH = 7.4): 1.6936585
• Log P: 1.6938493
• Molar Refractivity: 48.3247 cm^3
• Polarizability: 18.013962 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT