2-(4-chlorophenyl)-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 259092
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(N1CCNCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H15ClN2O/c13-11-3-1-10(2-4-11)9-12(16)15-7-5-14-6-8-15/h1-4,14H,5-9H2
• InChIKey: XMSQPRRJHDDJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-(piperazin-1-yl)ethanone
• Synonyms: 2-(4-chlorophenyl)-1-(piperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD08442919
• PubChem SID: 164315002
• PubChem CID: 16769704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.955361
• LogD (pH = 7.4): 0.75869
• Log P: 1.31952
• Molar Refractivity: 64.5414 cm^3
• Polarizability: 25.246288 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.973

Product Information

• Purity: 95%