2-chloro-1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 251560
• Molecular Formular: C13H17Cl3N2O
• Molecular Mass: 323.64588
• Monoisotopic Mass: 322.04064621
• SMILES: N1(C(=O)CCl)CCN(Cc2ccc(Cl)cc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C13H16Cl2N2O.ClH/c14-9-13(18)17-7-5-16(6-8-17)10-11-1-3-12(15)4-2-11;/h1-4H,5-10H2;1H
• InChIKey: XKTMCSSBDCUQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(4-chlorobenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08444122
• PubChem SID: 164307470
• PubChem CID: 16340558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7704743
• LogD (pH = 7.4): 2.1230533
• Log P: 2.130045
• Molar Refractivity: 74.48 cm^3
• Polarizability: 28.934452 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.796

Product Information

• Purity: 95%
• Salt Data: HCl