bis(trifluoromethylsulfonyl)azanide;2-butyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-2-ium | 1318800-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: bis(trifluoromethylsulfonyl)azanide;2-butyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-2-ium
• CAS: 1318800-29-1
• 化学式: C₂F₆NO₄S₂*C₉H₁₆N₃
• 分子量: 446.395
• InChiKey: PTPMHANNWLYAAF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.98
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  108
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  bis(trifluoromethylsulfonyl)azanide;2-butyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-2-ium 在 potassium hydroxide 、 重水 作用下， 以 氘代甲醇 为溶剂， 反应 0.05h， 生成
  参考文献：
  名称：

  Bicyclic 1,2,3-Triazolium Ionic Liquids: Synthesis, Characterization, and Application to Rutaecarpine Synthesis

  摘要：

  Starting with commercial reagents, bicyclic 1,2,3-triazolium ionic liquids [b-3C-tr][NTf(2)] (1) and [b-4C-tr][NTf(2)] (2) were synthesized in four steps with high overall isolated yields of 68% and 76%, respectively. Since the C-5 hydrogen Is acidic, under basic condition ionic liquids 1 and 2 were readily methylated with methyl iodide to afford chemically stable ionic liquids land 8 at room temperature (88% and 82%, respectively). Ionic liquid 1 was used as the ionic solvent to demonstrate its usefulness for the synthesis of rutaecarpine, a natural product.

  DOI：

  10.1021/ol201793v
• 作为产物：
  描述：

  1-Butyl-4-(3-chloropropyl)triazole 在 potassium iodide 作用下， 以 水 、 乙腈 为溶剂， 反应 20.0h， 生成 bis(trifluoromethylsulfonyl)azanide;2-butyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazol-2-ium
  参考文献：
  名称：

  Bicyclic 1,2,3-Triazolium Ionic Liquids: Synthesis, Characterization, and Application to Rutaecarpine Synthesis

  摘要：

  Starting with commercial reagents, bicyclic 1,2,3-triazolium ionic liquids [b-3C-tr][NTf(2)] (1) and [b-4C-tr][NTf(2)] (2) were synthesized in four steps with high overall isolated yields of 68% and 76%, respectively. Since the C-5 hydrogen Is acidic, under basic condition ionic liquids 1 and 2 were readily methylated with methyl iodide to afford chemically stable ionic liquids land 8 at room temperature (88% and 82%, respectively). Ionic liquid 1 was used as the ionic solvent to demonstrate its usefulness for the synthesis of rutaecarpine, a natural product.

  DOI：

  10.1021/ol201793v