4-(4-硫代-1,3,5-三嗪-1-基)丁酸 | 247109-16-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: 4-(4-硫代-1,3,5-三嗪-1-基)丁酸
• 英文名称: 4-(4-thioxo-1,3,5-triazinan-1-yl)butanoic acid
• 英文别名: 4-(4-Sulfanylidene-1,3,5-triazinan-1-ium-1-yl)butanoate
• CAS: 247109-16-6
• 化学式: C₇H₁₃N₃O₂S
• 分子量: 203.265
• InChiKey: VBMQYMHDBZIRNJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.5
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  96.7
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  4-(4-硫代-1,3,5-三嗪-1-基)丁酸 以 水 、 异丙醇 为溶剂， 生成 2-methylpropan-2-amine 4-(4-(methylthio)-3,6-dihydro-1,3,5-triazin-1(2H)-yl)butanoate hydroiodide
  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
• 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， 生成 4-(4-硫代-1,3,5-三嗪-1-基)丁酸
  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