3-Methylsulfanyl-3-morpholin-4-yl-[1,2,4]triazolidine-1,2-dicarboxylic acid diethyl ester | 336196-09-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 3-Methylsulfanyl-3-morpholin-4-yl-[1,2,4]triazolidine-1,2-dicarboxylic acid diethyl ester
• 英文别名: Diethyl 3-methylsulfanyl-3-morpholin-4-yl-1,2,4-triazolidine-1,2-dicarboxylate
• CAS: 336196-09-9
• 化学式: C₁₃H₂₄N₄O₅S
• 分子量: 348.423
• InChiKey: HIVOSVCNSXMBSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-Methylsulfanyl-3-morpholin-4-yl-[1,2,4]triazolidine-1,2-dicarboxylic acid diethyl ester 以 甲苯 为溶剂， 反应 8.0h， 生成 5-Morpholin-4-yl-3H-[1,2,4]triazole-1,2-dicarboxylic acid diethyl ester
  参考文献：
  名称：

  Cycloaddition of Synthetic Equivalent of Non-stabilized Aminonitrile Ylides: A New Route to Amino-substituted D2-Imidazolines and D3-1,2,4-Triazolines

  摘要：

  The N-unsubstituted nonstabilized azomethine ylides generated from the desilylation of N- [(trimethylsilyl)methyl]iminium triflates undergo successful cycloaddition to strongly polarized sulfonylimines and diethyl azodicarboxylate to produce the corresponding Delta (2)-imidazolines and Delta (3)-1,2,4-triazolines together with the initial cycloadducts. The initial cycloadducts are converted to the corresponding aminonitrile ylide cycloadducts. Thus the present process provides a new route to amino-substituted Delta (2)-imidazolines and Delta (3)-1,2,4-triazolines that are otherwise relatively inaccessible.

  DOI：

  10.3987/com-00-9121
• 作为产物：
  描述：

  、 偶氮二甲酸二乙酯 以 乙二醇二甲醚 为溶剂， 反应 8.0h， 以74%的产率得到3-Methylsulfanyl-3-morpholin-4-yl-[1,2,4]triazolidine-1,2-dicarboxylic acid diethyl ester
  参考文献：
  名称：

  Cycloaddition of Synthetic Equivalent of Non-stabilized Aminonitrile Ylides: A New Route to Amino-substituted D2-Imidazolines and D3-1,2,4-Triazolines

  摘要：

  The N-unsubstituted nonstabilized azomethine ylides generated from the desilylation of N- [(trimethylsilyl)methyl]iminium triflates undergo successful cycloaddition to strongly polarized sulfonylimines and diethyl azodicarboxylate to produce the corresponding Delta (2)-imidazolines and Delta (3)-1,2,4-triazolines together with the initial cycloadducts. The initial cycloadducts are converted to the corresponding aminonitrile ylide cycloadducts. Thus the present process provides a new route to amino-substituted Delta (2)-imidazolines and Delta (3)-1,2,4-triazolines that are otherwise relatively inaccessible.

  DOI：

  10.3987/com-00-9121