2-chloro-1-{4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 249193
• Molecular Formular: C16H24Cl2N2O3
• Molecular Mass: 363.27936
• Monoisotopic Mass: 362.116398
• SMILES: N1(C(=O)CCl)CCN(Cc2cc(c(cc2C)OC)OC)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)Cc1cc(OC)c(cc1C)OC.Cl
• InChI: InChI=1S/C16H23ClN2O3.ClH/c1-12-8-14(21-2)15(22-3)9-13(12)11-18-4-6-19(7-5-18)16(20)10-17;/h8-9H,4-7,10-11H2,1-3H3;1H
• InChIKey: RISZNQBMAWUHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-chloro-1-{4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: 1-(chloroacetyl)-4-(4,5-dimethoxy-2-methylbenzyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD06681171
• PubChem SID: 164305103
• PubChem CID: 16248140

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.054709
• LogD (pH = 7.4): 1.7044384
• Log P: 1.7240791
• Molar Refractivity: 87.6428 cm^3
• Polarizability: 33.870083 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.19

Product Information

• Purity: 95%
• Salt Data: HCl