(4-thioxo-2,3,5,6-tetrahydro-1,3,5-triazin-1-yl)acetic acid | 89417-94-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (4-thioxo-2,3,5,6-tetrahydro-1,3,5-triazin-1-yl)acetic acid
• 英文别名: (4-thioxo-1,3,5-triazinan-1-yl)acetic acid；2-(4-Sulfanylidene-1,3,5-triazinan-1-ium-1-yl)acetate
• CAS: 89417-94-7
• 化学式: C₅H₉N₃O₂S
• 分子量: 175.211
• InChiKey: AVMZRGSRFTWNMK-UHFFFAOYSA-N

物化性质

• 沸点：
  337.9±52.0 °C(Predicted)
• 密度：
  1.52±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.7
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.6
• 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-thioxo-2,3,5,6-tetrahydro-1,3,5-triazin-1-yl)acetic acid 以 水 、 异丙醇 为溶剂， 反应 26.0h， 生成 [4-(methylsulfanyl)-3,6-dihydro-1,3,5-triazin-1(2H)-yl]acetic acid hydroiodide adduct with tert-butylamine
  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：

  聚合甲醛 、 硫脲 、 聚甘氨酸 以 水 为溶剂， 反应 0.33h， 生成 (4-thioxo-2,3,5,6-tetrahydro-1,3,5-triazin-1-yl)acetic acid
  参考文献：
  名称：

  [EN] NEW ANTIBACTERIAL PRODUCTS
  [FR] NOUVEAUX PRODUITS ANTIBACTÉRIENS

  摘要：

  该发明提供了如下所定义的IA、IB和IC式的新型抗菌化合物。可选地，这些抗菌化合物可以与能够结合到细菌细胞膜上的一个或多个结构的传递剂结合。该发明还提供了利用这些化合物治疗或预防细菌感染的方法，以及它们的合成方法。

  公开号：

  WO2018162922A1

文献信息

• [EN] NEW ANTIBACTERIAL PRODUCTS<br/>[FR] NOUVEAUX PRODUITS ANTIBACTÉRIENS
  申请人：UNIV OF LINCOLN

  公开号：WO2018162922A1

  公开（公告）日：2018-09-13

  The invention provides novel antibacterial compounds of formulae IA, IB and IC as defined herein. Optionally, the antibacterial compounds can be bonded to a delivery agent that is capable of bonding to one or more structures on a bacterial cell membrane. The invention also provides the use of such compounds in treating or preventing bacterial infections, and processes for their synthesis.

  该发明提供了如下所定义的IA、IB和IC式的新型抗菌化合物。可选地，这些抗菌化合物可以与能够结合到细菌细胞膜上的一个或多个结构的传递剂结合。该发明还提供了利用这些化合物治疗或预防细菌感染的方法，以及它们的合成方法。
• Synthesis and crystal structure of mononuclear complex of Pd(II) with cyclic thiourea
  作者：E. M. Nikandrov、A. A. Grigor’eva、A. V. Eremin、D. O. Ruzanov、V. V. Gurzhii、A. N. Belyaev

  DOI：10.1134/s1070363215080368

  日期：2015.8
• Alkylation of cyclic mannich bases, derivatives of thiourea and simple amino acids
  作者：Minyan Song、S. M. Ramsh、V. S. Fundamensky、S. Yu. Solov’eva、V. I. Zakharov

  DOI：10.1134/s1070363212020132

  日期：2012.2

  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.