1-(2-chlorophenyl)piperidin-4-one

• ChemBase ID: 143776
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c1ccc(c(c1)N1CCC(=O)CC1)Cl
• Canonical SMILES: O=C1CCN(CC1)c1ccccc1Cl
• InChI: InChI=1S/C11H12ClNO/c12-10-3-1-2-4-11(10)13-7-5-9(14)6-8-13/h1-4H,5-8H2
• InChIKey: HHTPHQOFZKEEHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-chlorophenyl)piperidin-4-one
• Synonyms: 1-(2-Chlorophenyl)piperidin-4-one; 1-(2-chlorophenyl)piperidin-4-one

Database IDs

• CAS Number: 115012-47-0
• MDL Number: MFCD06804499
• PubChem SID: 162237993
• PubChem CID: 23005461

CALCULATED PROPERTIES

• Acid pKa: 18.58048
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.668273
• LogD (pH = 7.4): 2.6682973
• Log P: 2.6682978
• Molar Refractivity: 57.7668 cm^3
• Polarizability: 21.890747 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H12ClNO

DETAILS

Sigma Aldrich - CBR00535

Other Notes
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Legal Information
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