2-cyclohexyl-1-(piperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 267273
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(N1CCNCC1)CC1CCCCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CC1CCCCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(14-8-6-13-7-9-14)10-11-4-2-1-3-5-11;/h11,13H,1-10H2;1H
• InChIKey: HXLNZLZVZVPLHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16040165
• PubChem SID: 164323183
• PubChem CID: 47002976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0916563
• LogD (pH = 7.4): 0.62239784
• Log P: 1.1832391
• Molar Refractivity: 60.792 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.823

Product Information

• Purity: 95%