1-(3-chloropropyl)-4-methylpiperazine

• ChemBase编号: 68510
• 分子式: C8H17ClN2
• 平均质量: 176.68698
• 单一同位素质量: 176.10802623
• SMILES: N1(CCN(CC1)C)CCCCl
• Canonical SMILES: ClCCCN1CCN(CC1)C
• InChI: InChI=1S/C8H17ClN2/c1-10-5-7-11(8-6-10)4-2-3-9/h2-8H2,1H3
• InChIKey: AUERUDPETOKUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropropyl)-4-methylpiperazine
• IUPAC传统名: 1-(3-chloropropyl)-4-methylpiperazine
• 别名: 1-(3-Chloropropyl)-4-methylpiperazine; 1-(3-Chloropropyl)-4-methyl-piperazine; 1-Chloro-3-(4-methyl-1-piperazinyl)propane; 1-Methyl-4-(3-chloropropyl)piperazine; 3-(4-Methylpiperazino)propyl Chloride; N-(3-Chloropropyl)-N'-methylpiperazine

登记号

• CAS号: 104-16-5
• MDL号: MFCD00067335
• PubChem SID: 162034241
• PubChem CID: 66906

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.1103024
• LogD (pH = 7.4): -0.35727572
• Log P: 0.7617386
• 摩尔折射率: 50.2469 cm^3
• 极化性: 19.603407 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 98%

详细说明

Toronto Research Chemicals - C379745

Reagent used in the preparation of many pharmaceutically active compounds such as antiulcer agents, antitumor agents, antibiotics and anxiolytics.

参考文献

• Colabufo, N., et al.: J. Med. Chem., 51, 7602 (2008)
• Manfroni, G., et al.: Bioorg. Med. Chem. Lett., 19, 714 (2008)