2-chloro-1-(4-cyclohexylpiperazin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 16139
• Molecular Formular: C12H22Cl2N2O
• Molecular Mass: 281.22188
• Monoisotopic Mass: 280.11091869
• SMILES: N1(C(=O)CCl)CCN(CC1)C1CCCCC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C1CCCCC1.Cl
• InChI: InChI=1S/C12H21ClN2O.ClH/c13-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11;/h11H,1-10H2;1H
• InChIKey: DFQALTSNGHOOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-cyclohexylpiperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-(4-cyclohexylpiperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-Chloro-1-(4-cyclohexyl-piperazin-1-yl)-ethanone hydrochloride

Database IDs

• MDL Number: MFCD06800422
• PubChem SID: 160979446
• PubChem CID: 45075161

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41848862
• LogD (pH = 7.4): 1.2302988
• Log P: 1.6007978
• Molar Refractivity: 66.0768 cm^3
• Polarizability: 25.942343 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false