3-chloro-1,2,5,6-tetrahydropyridin-2-one

• ChemBase ID: 248622
• Molecular Formular: C5H6ClNO
• Molecular Mass: 131.56024
• Monoisotopic Mass: 131.0137915
• SMILES: C1(=O)C(=CCCN1)Cl
• Canonical SMILES: O=C1NCCC=C1Cl
• InChI: InChI=1S/C5H6ClNO/c6-4-2-1-3-7-5(4)8/h2H,1,3H2,(H,7,8)
• InChIKey: MDCPVYOIYISUFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,2,5,6-tetrahydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5,6-dihydro-1H-pyridin-2-one
• Synonyms: 3-chloro-1,2,5,6-tetrahydropyridin-2-one

Database IDs

• MDL Number: MFCD18072446
• PubChem SID: 164304532
• PubChem CID: 22240495

CALCULATED PROPERTIES

• Acid pKa: 11.186488
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.25173372
• LogD (pH = 7.4): 0.25167227
• Log P: 0.25173518
• Molar Refractivity: 32.7435 cm^3
• Polarizability: 12.085416 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.675

Product Information

• Purity: 95%