1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine

• ChemBase编号: 162853
• 分子式: C13H19BrN2O2
• 平均质量: 315.20616
• 单一同位素质量: 314.06298986
• SMILES: c1c(c(cc(c1OC)CN1CCNCC1)OC)Br
• Canonical SMILES: COc1cc(Br)c(cc1CN1CCNCC1)OC
• InChI: InChI=1S/C13H19BrN2O2/c1-17-12-8-11(14)13(18-2)7-10(12)9-16-5-3-15-4-6-16/h7-8,15H,3-6,9H2,1-2H3
• InChIKey: OHXVYXBOJDDYJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperazine
• IUPAC传统名: 2C-B-bzp
• 别名: 1-[(4-Bromo-2,5-dimethoxyphenyl)methyl]piperazine; 1-(4-Bromo-2,5-dimethoxybenzyl)piperazine

登记号

• CAS号: 1094424-37-9
• PubChem SID: 162256988
• PubChem CID: 43090477

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.284044
• LogD (pH = 7.4): 0.028369782
• Log P: 1.8321244
• 摩尔折射率: 75.9053 cm^3
• 极化性: 29.658154 Å^3
• 极化表面积: 33.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B684090

A derivative of benzylpiperazine class compounds, which are widely used as reference materials for forensic laboratories. Benzylpiperazines affect the central and the autonomic nervous systems, the blood pressure, and smooth muscle, thus used as recreatio

参考文献

• Westphal, F., et al.: Forensic Sci Int., 187, 87 (2009)
• Bannwarth, W., et al.: Bioorg. Med. Chem., Lett., 6, 1525 (2009)
• Greenwald, R., et al.: J. Med. Chem., 43, 475 (2009)
• Wills, A., et al.: Curr. Opin. Chem. Biol., 7, 346 (2009)
• Heidler, P., et al.