2-chloro-1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 251530
• Molecular Formular: C13H17Cl3N2O
• Molecular Mass: 323.64588
• Monoisotopic Mass: 322.04064621
• SMILES: N1(C(=O)CCl)CCN(Cc2cc(Cl)ccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cccc(c1)Cl.Cl
• InChI: InChI=1S/C13H16Cl2N2O.ClH/c14-9-13(18)17-6-4-16(5-7-17)10-11-2-1-3-12(15)8-11;/h1-3,8H,4-7,9-10H2;1H
• InChIKey: HEDUUHOJLNXVDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(3-chlorobenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD09054651
• PubChem SID: 164307440
• PubChem CID: 42920714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7498126
• LogD (pH = 7.4): 2.1224532
• Log P: 2.130045
• Molar Refractivity: 74.48 cm^3
• Polarizability: 28.935041 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