triethyl 4,5-dihydro-4-phenyl-3H-pyrazole-3,5,5-tricarboxylate | 340296-21-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: triethyl 4,5-dihydro-4-phenyl-3H-pyrazole-3,5,5-tricarboxylate
• 英文别名: Triethyl 4-phenyl-1,4-dihydropyrazole-3,5,5-tricarboxylate
• CAS: 340296-21-1
• 化学式: C₁₈H₂₂N₂O₆
• 分子量: 362.382
• InChiKey: WNGJQMBDCFZNSW-UHFFFAOYSA-N

物化性质

• 沸点：
  446.4±55.0 °C(Predicted)
• 密度：
  1.25±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  26
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  triethyl 4,5-dihydro-4-phenyl-3H-pyrazole-3,5,5-tricarboxylate 在 氯 作用下， 以 二氯甲烷 为溶剂， 以96%的产率得到triethyl 4,5-dihydro-4-phenyl-5-chloro-1H-pyrazole-3,5,5-tricarboxylate
  参考文献：
  名称：

  摘要：

  Esters of 4-R-4,5-dihydro-1H-pyrazole-3,5,5-tricarboxylic acids with chlorine yield esters of 4-R-5-chloro-4,5-dihydro-3H-pyrazole-3,3,5-tricarboxylic acids that at thermolysis provide the esters of the corresponding 2-chlorocyclopropanetricarboxylic acid. The same esters react with bromine in dichloromethane at room temperature to give a mixture of esters of the corresponding 1H-pyrazole-3,5-dicarboxylic acids and 5-bromo-4,5-dihydro-3,3,5-tricarboxylic acids. From 5,5-diethyl 3-methyl 4,5-dihydro-1H-pyrazole-3,5,5-tricarboxylate and N-iodosuccinimide or a system iodine-silver trifluoroacetate we obtained 1,1-diethyl 2-methyl 2-iodocyclopropane-1,1,2-tricarboxylate.

  DOI：

  10.1023/a:1022574404328
• 作为产物：
  描述：

  重氮乙酸乙酯 、 亚苯甲基丙二酸二乙酯 以 乙醚 为溶剂， 反应 1.0h， 以34%的产率得到triethyl 4,5-dihydro-4-phenyl-3H-pyrazole-3,5,5-tricarboxylate
  参考文献：
  名称：

  摘要：

  Esters of 4-R-4,5-dihydro-1H-pyrazole-3,5,5-tricarboxylic acids with chlorine yield esters of 4-R-5-chloro-4,5-dihydro-3H-pyrazole-3,3,5-tricarboxylic acids that at thermolysis provide the esters of the corresponding 2-chlorocyclopropanetricarboxylic acid. The same esters react with bromine in dichloromethane at room temperature to give a mixture of esters of the corresponding 1H-pyrazole-3,5-dicarboxylic acids and 5-bromo-4,5-dihydro-3,3,5-tricarboxylic acids. From 5,5-diethyl 3-methyl 4,5-dihydro-1H-pyrazole-3,5,5-tricarboxylate and N-iodosuccinimide or a system iodine-silver trifluoroacetate we obtained 1,1-diethyl 2-methyl 2-iodocyclopropane-1,1,2-tricarboxylate.

  DOI：

  10.1023/a:1022574404328