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

• ChemBase ID: 248735
• Molecular Formular: C15H22Cl2N2O3
• Molecular Mass: 349.25278
• Monoisotopic Mass: 348.10074793
• SMILES: N1(C(=O)CCl)CCN(Cc2cc(c(cc2)OC)OC)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C15H21ClN2O3.ClH/c1-20-13-4-3-12(9-14(13)21-2)11-17-5-7-18(8-6-17)15(19)10-16;/h3-4,9H,5-8,10-11H2,1-2H3;1H
• InChIKey: WZGHIMZUQOLLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06679323
• PubChem SID: 164304645
• PubChem CID: 16247304

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7283943
• LogD (pH = 7.4): 1.1996609
• Log P: 1.2106578
• Molar Refractivity: 82.6016 cm^3
• Polarizability: 32.11081 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.741

Product Information

• Purity: 95%
• Salt Data: HCl