6-(chloromethyl)piperidin-2-one

• ChemBase ID: 276356
• Molecular Formular: C6H10ClNO
• Molecular Mass: 147.6027
• Monoisotopic Mass: 147.04509163
• SMILES: N1C(=O)CCCC1CCl
• Canonical SMILES: ClCC1CCCC(=O)N1
• InChI: InChI=1S/C6H10ClNO/c7-4-5-2-1-3-6(9)8-5/h5H,1-4H2,(H,8,9)
• InChIKey: MYJVYZJJCCRNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)piperidin-2-one
• IUPAC Traditional name: 6-(chloromethyl)piperidin-2-one
• Synonyms: 6-(chloromethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD19382156
• PubChem SID: 164332266
• PubChem CID: 54594151

CALCULATED PROPERTIES

• Acid pKa: 13.218477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.589216
• LogD (pH = 7.4): 0.5892157
• Log P: 0.5892163
• Molar Refractivity: 35.8724 cm^3
• Polarizability: 14.13954 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.168

Product Information

• Purity: 95%