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

• ChemBase ID: 259160
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: C(=O)(Nc1c(nccc1)Cl)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C9H9ClN2O2/c1-6(13)5-8(14)12-7-3-2-4-11-9(7)10/h2-4H,5H2,1H3,(H,12,14)
• InChIKey: LPDMCLJJZJFIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)-3-oxobutanamide
• Synonyms: N-(2-chloropyridin-3-yl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD01610160
• PubChem SID: 164315070
• PubChem CID: 18072692

CALCULATED PROPERTIES

• Acid pKa: 10.222697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0393457
• LogD (pH = 7.4): 1.0387084
• Log P: 1.0393596
• Molar Refractivity: 54.5254 cm^3
• Polarizability: 20.085928 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%