2-(3-benzylimidazol-3-ium-1-yl)-5,6-dimethyl-1H-benzimidazole;chloride | 133797-80-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-(3-benzylimidazol-3-ium-1-yl)-5,6-dimethyl-1H-benzimidazole;chloride
• CAS: 133797-80-5
• 化学式: C₁₉H₁₉N₄*Cl
• 分子量: 338.84
• InChiKey: XJEWZAWOOZXTFK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.31
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  37.49
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  2-(3-benzylimidazol-3-ium-1-yl)-5,6-dimethyl-1H-benzimidazole;chloride 在 Anion exchange Amberlite resin IRA-401 作用下， 以 乙醇 为溶剂， 以97%的产率得到2-(3-benzylimidazol-3-ium-1-yl)-5,6-dimethylbenzimidazol-1-ide
  参考文献：
  名称：

  Heterocyclic betaines. Aza analogs of sesquifulvalene. 2. Azolium azolate inner salts: synthesis, reactivity, and structure of a 1:1 adduct with dimethyl acetylenedicarboxylate

  摘要：

  Reaction of an activated 2-chloroazole with several N-alkylazoles afforded the N-azolylazolium salts, deprotonation of which results in a series of the title mesomeric betaines 7 and 8. Their reactivity toward electrophiles and dipolarophiles under mild conditions reflects the highly dipolar structures of 7 and 8. The thermal stability and dequaternization reactions of some of their corresponding N-azolylimidazolium and -pyrazolium salts have also been studied.

  DOI：

  10.1021/jo00013a029
• 作为产物：
  描述：

  N-苄基咪唑 、 2-氯-5,6-二甲基-1H-苯并咪唑 反应 1.5h， 以78%的产率得到2-(3-benzylimidazol-3-ium-1-yl)-5,6-dimethyl-1H-benzimidazole;chloride
  参考文献：
  名称：

  Heterocyclic betaines. Aza analogs of sesquifulvalene. 2. Azolium azolate inner salts: synthesis, reactivity, and structure of a 1:1 adduct with dimethyl acetylenedicarboxylate

  摘要：

  Reaction of an activated 2-chloroazole with several N-alkylazoles afforded the N-azolylazolium salts, deprotonation of which results in a series of the title mesomeric betaines 7 and 8. Their reactivity toward electrophiles and dipolarophiles under mild conditions reflects the highly dipolar structures of 7 and 8. The thermal stability and dequaternization reactions of some of their corresponding N-azolylimidazolium and -pyrazolium salts have also been studied.

  DOI：

  10.1021/jo00013a029

文献信息

• ALCALDE, ERMITAS;DINARES, IMMACULADA, J. ORG. CHEM., 56,(1991) N3, C. 4233-4238
  作者：ALCALDE, ERMITAS、DINARES, IMMACULADA

  DOI：——

  日期：——