2-(4-chlorophenoxy)-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 261079
• Molecular Formular: C12H16Cl2N2O2
• Molecular Mass: 291.17364
• Monoisotopic Mass: 290.05888312
• SMILES: N1(C(=O)COc2ccc(Cl)cc2)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)COc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C12H15ClN2O2.ClH/c13-10-1-3-11(4-2-10)17-9-12(16)15-7-5-14-6-8-15;/h1-4,14H,5-9H2;1H
• InChIKey: XCZLNMCXBSFGJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912791
• PubChem SID: 164316989
• PubChem CID: 45791705

CALCULATED PROPERTIES

• Acid pKa: 16.56325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2727032
• LogD (pH = 7.4): 0.4413305
• Log P: 1.0020837
• Molar Refractivity: 65.7816 cm^3
• Polarizability: 25.942694 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.211

Product Information

• Purity: 95%