N-(4-chloropyridin-2-yl)acetamide

• ChemBase ID: 287374
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: CC(=O)Nc1nccc(Cl)c1
• Canonical SMILES: CC(=O)Nc1cc(Cl)ccn1
• InChI: InChI=1S/C7H7ClN2O/c1-5(11)10-7-4-6(8)2-3-9-7/h2-4H,1H3,(H,9,10,11)
• InChIKey: WIPAEYIAUBBKRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloropyridin-2-yl)acetamide
• IUPAC Traditional name: N-(4-chloropyridin-2-yl)acetamide
• Synonyms: N-(4-Chloropyridin-2-yl)acetamide

Database IDs

• CAS Number: 245056-66-0
• MDL Number: MFCD03394624
• PubChem SID: 180672905
• PubChem CID: 22832129

CALCULATED PROPERTIES

• Acid pKa: 12.069134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1904758
• LogD (pH = 7.4): 1.1917605
• Log P: 1.1917859
• Molar Refractivity: 43.8824 cm^3
• Polarizability: 16.234306 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%