1-(4-methylphenyl)-2-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 260756
• Molecular Formular: C13H20Cl2N2O
• Molecular Mass: 291.2167
• Monoisotopic Mass: 290.09526863
• SMILES: C(=O)(CN1CCNCC1)c1ccc(cc1)C.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H18N2O.2ClH/c1-11-2-4-12(5-3-11)13(16)10-15-8-6-14-7-9-15;;/h2-5,14H,6-10H2,1H3;2*1H
• InChIKey: FPZWGDPUGJGOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197234
• PubChem SID: 164316666
• PubChem CID: 45791623

CALCULATED PROPERTIES

• Acid pKa: 17.16951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6891185
• LogD (pH = 7.4): -0.30895117
• Log P: 1.3998848
• Molar Refractivity: 65.6864 cm^3
• Polarizability: 25.528444 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%