2-chloro-N-(3-chloropyridin-2-yl)propanamide

• ChemBase ID: 72091
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: N(C(=O)C(Cl)C)c1ncccc1Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1ncccc1Cl
• InChI: InChI=1S/C8H8Cl2N2O/c1-5(9)8(13)12-7-6(10)3-2-4-11-7/h2-5H,1H3,(H,11,12,13)
• InChIKey: MHZTWUUMRFOKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloropyridin-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-chloropyridin-2-yl)propanamide
• Synonyms: 2-Chloro-N-(3-chloropyridin-2-yl)propanamide

Database IDs

• PubChem SID: 162103977
• PubChem CID: 71299943

CALCULATED PROPERTIES

• Acid pKa: 11.308748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2975543
• LogD (pH = 7.4): 2.297839
• Log P: 2.297894
• Molar Refractivity: 53.1295 cm^3
• Polarizability: 19.979378 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT