N-(2-chloropyridin-3-yl)acetamide

• ChemBase ID: 28233
• Molecular Formular: C7H7ClN2O
• Molecular Mass: 170.59628
• Monoisotopic Mass: 170.02469053
• SMILES: c1(c(NC(=O)C)cccn1)Cl
• Canonical SMILES: CC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C7H7ClN2O/c1-5(11)10-6-3-2-4-9-7(6)8/h2-4H,1H3,(H,10,11)
• InChIKey: KWZIDENWDCKKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)acetamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)acetamide
• Synonyms: N-(2-chloro-3-pyridinyl)acetamide; N-(2-Chloropyridin-3-yl)acetamide

Database IDs

• CAS Number: 21352-19-2
• MDL Number: MFCD00223341
• PubChem SID: 160991540
• PubChem CID: 4338791

CALCULATED PROPERTIES

• Acid pKa: 11.888622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81749976
• LogD (pH = 7.4): 0.8174921
• Log P: 0.8175056
• Molar Refractivity: 44.6302 cm^3
• Polarizability: 16.299463 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false