3-(3-carboxypropyl)-6-(ethylsulfanyl)-2,3,4,5-tetrahydro-1,3,5-triazin-1-ium iodide | 1374160-67-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(3-carboxypropyl)-6-(ethylsulfanyl)-2,3,4,5-tetrahydro-1,3,5-triazin-1-ium iodide
• CAS: 1374160-67-4
• 化学式: C₉H₁₇N₃O₂S*HI
• 分子量: 359.231
• InChiKey: AUMPLYHILVFCML-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  16.0
• 可旋转键数：
  5.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  64.93
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-methylpropane-2-ammonium (4-thioxo-1,3,5-triazinane-1-yl)butanoate 在 乙醇 作用下， 以 丙酮 为溶剂， 反应 48.0h， 生成 3-(3-carboxypropyl)-6-(ethylsulfanyl)-2,3,4,5-tetrahydro-1,3,5-triazin-1-ium iodide
  参考文献：
  名称：

  Alkylation of cyclic mannich bases, derivatives of thiourea and simple amino acids

  摘要：

  Aminomethylation of thiourea with aqueous formaldehyde and simple amino acids (glycine, beta-alanine, gamma-aminobutyric acid) have resulted in the formation of (4-thioxo-1,3,5-triazinan-1-yl)-substituted acetic, propionic, and butyric acids, respectively. By alkylation of these compounds corresponding S-methyl and S-ethyl iodides were obtained, and by the action of tert-butylamine, the corresponding salts. The same salts were obtained by the reaction of amine exchange between 5-tert-butyl-1,3,5-triazinan-2-thione and these amino acids in water. As a result of neutralization of S-methyl iodides with tert-butylamine in 2-propanol or aqueous 2-propanol zwitterionic [4-(methyl-sulfanyl)-3,6-dihydro-1,3,5-triazin-1(2H)-yl] derivatives of these acids were isolated. From aqueous solutions of S-methyl iodides and tert-butylamine ion associates of the corresponding zwitter-ions and tert-butylammonium iodide have crystallized. The same associates have formed at treating S-methyl iodides with tert-butylamine or diethylamine in the absence of a solvent.

  DOI：

  10.1134/s1070363212020132