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

• ChemBase ID: 259228
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCC(=O)CC1
• Canonical SMILES: O=C1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H12ClNO2/c13-11-4-2-1-3-10(11)12(16)14-7-5-9(15)6-8-14/h1-4H,5-8H2
• InChIKey: BSCVZXWTQZIDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzoyl)piperidin-4-one
• IUPAC Traditional name: 1-(2-chlorobenzoyl)piperidin-4-one
• Synonyms: 1-[(2-chlorophenyl)carbonyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09931459
• PubChem SID: 164315138
• PubChem CID: 24693065

CALCULATED PROPERTIES

• Acid pKa: 18.68904
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8582461
• LogD (pH = 7.4): 1.8582462
• Log P: 1.8582462
• Molar Refractivity: 62.21 cm^3
• Polarizability: 23.62965 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.498

Product Information

• Purity: 95%