1-[4-(chloromethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 268393
• Molecular Formular: C8H14ClNO
• Molecular Mass: 175.65586
• Monoisotopic Mass: 175.07639175
• SMILES: N1(C(=O)C)CCC(CC1)CCl
• Canonical SMILES: ClCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H14ClNO/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-6H2,1H3
• InChIKey: CZNHRKWYMLUPQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(chloromethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(chloromethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[4-(chloromethyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD06637789
• PubChem SID: 164324303
• PubChem CID: 26793140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.55031526
• LogD (pH = 7.4): 0.550316
• Log P: 0.550316
• Molar Refractivity: 45.8526 cm^3
• Polarizability: 17.793468 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 0.213

Product Information

• Purity: 95%