2-chloro-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 118463
• Molecular Formular: C7H12ClNO
• Molecular Mass: 161.62928
• Monoisotopic Mass: 161.06074169
• SMILES: N1(C(=O)CCl)CCCCC1
• Canonical SMILES: ClCC(=O)N1CCCCC1
• InChI: InChI=1S/C7H12ClNO/c8-6-7(10)9-4-2-1-3-5-9/h1-6H2
• InChIKey: NSWLMOHUXYULKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(piperidin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)piperidine

Database IDs

• CAS Number: 1440-60-4
• MDL Number: MFCD01095825
• PubChem SID: 162102699
• PubChem CID: 222312

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.80477375
• LogD (pH = 7.4): 0.80477375
• Log P: 0.80477375
• Molar Refractivity: 41.1545 cm^3
• Polarizability: 15.96707 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.142

Product Information

• Purity: 95+%