N-(5-chloro-4-methylpyridin-2-yl)acetamide

• ChemBase ID: 807315
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: c1(cc(ncc1Cl)NC(=O)C)C
• Canonical SMILES: Cc1cc(NC(=O)C)ncc1Cl
• InChI: InChI=1S/C8H9ClN2O/c1-5-3-8(11-6(2)12)10-4-7(5)9/h3-4H,1-2H3,(H,10,11,12)
• InChIKey: PBVXRNRTVIVNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-4-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-chloro-4-methylpyridin-2-yl)acetamide
• Synonyms: 2-ACETAMIDO-5-CHLORO-4-PICOLINE

Database IDs

• CAS Number: 148612-16-2

CALCULATED PROPERTIES

• Acid pKa: 12.178887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7034875
• LogD (pH = 7.4): 1.7051787
• Log P: 1.7052073
• Molar Refractivity: 48.9236 cm^3
• Polarizability: 17.99424 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%