2-chloro-N-(5-chloropyridin-2-yl)propanamide

• ChemBase ID: 72073
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: C(=O)(Nc1ncc(Cl)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C8H8Cl2N2O/c1-5(9)8(13)12-7-3-2-6(10)4-11-7/h2-5H,1H3,(H,11,12,13)
• InChIKey: CNAAXGGFJZFRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-chloropyridin-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(5-chloropyridin-2-yl)propanamide
• Synonyms: 2-Chloro-N-(5-chloropyridin-2-yl)propanamide

Database IDs

• MDL Number: MFCD04626527
• PubChem SID: 162037276
• PubChem CID: 3855178

CALCULATED PROPERTIES

• Acid pKa: 11.786474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.297732
• LogD (pH = 7.4): 2.297875
• Log P: 2.297894
• Molar Refractivity: 53.1295 cm^3
• Polarizability: 19.964497 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 2.462

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%