N-[(6-chloropyridin-3-yl)methyl]acetamide

• ChemBase ID: 57491
• Molecular Formular: C8H9ClN2O
• Molecular Mass: 184.62286
• Monoisotopic Mass: 184.0403406
• SMILES: n1c(Cl)ccc(c1)CNC(=O)C
• Canonical SMILES: CC(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C8H9ClN2O/c1-6(12)10-4-7-2-3-8(9)11-5-7/h2-3,5H,4H2,1H3,(H,10,12)
• InChIKey: PKLYKZAYVXYVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]acetamide
• Synonyms: N-[(6-Chloropyridin-3-yl)methyl]acetamide; N-[(6-chloro-3-pyridinyl)methyl]acetamide

Database IDs

• CAS Number: 175424-74-5
• MDL Number: MFCD13188578
• PubChem SID: 162062254
• PubChem CID: 11008612

CALCULATED PROPERTIES

• Acid pKa: 14.024255
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5244015
• LogD (pH = 7.4): 0.52441007
• Log P: 0.5244103
• Molar Refractivity: 47.6844 cm^3
• Polarizability: 18.121826 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false