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

• ChemBase ID: 255392
• Molecular Formular: C12H17Cl3N2O
• Molecular Mass: 311.63518
• Monoisotopic Mass: 310.04064621
• SMILES: C(=O)(c1c(Cl)cccc1)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(c1ccccc1Cl)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H15ClN2O.2ClH/c13-11-4-2-1-3-10(11)12(16)9-15-7-5-14-6-8-15;;/h1-4,14H,5-9H2;2*1H
• InChIKey: XODFOHBXWWFTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099403
• PubChem SID: 164311302
• PubChem CID: 42933717

CALCULATED PROPERTIES

• Acid pKa: 16.528933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5975435
• LogD (pH = 7.4): -0.21765696
• Log P: 1.4905082
• Molar Refractivity: 65.45 cm^3
• Polarizability: 25.631054 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%