1-phenyl-2-(phenylamino)-4,5,6,7-tetrahydrobenzimidazole | 2038-18-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-phenyl-2-(phenylamino)-4,5,6,7-tetrahydrobenzimidazole
• 英文别名: phenyl-(1-phenyl-4,5,6,7-tetrahydro-1H-benzoimidazol-2-yl)-amine；2-Phenylamino-1-phenyl-4,5,6,7-tetrahydro-benzimidazol；1-Phenyl-2-phenylamino-4,5,6,7-tetrahydrobenz-imidazole；N,1-diphenyl-4,5,6,7-tetrahydrobenzimidazol-2-amine
• CAS: 2038-18-8
• 化学式: C₁₉H₁₉N₃
• 分子量: 289.38
• InChiKey: KSXIKGGXVQEKJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  29.8
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  反式-2-碘-1-硝基环己烷 在 三乙胺 作用下， 以 乙醚 、 乙醇 、 水 为溶剂， 反应 48.0h， 生成 1-phenyl-2-(phenylamino)-4,5,6,7-tetrahydrobenzimidazole
  参考文献：
  名称：

  Reactions of 1-nitrocyclohexene with N,N-binucleophiles

  摘要：

  A modification of 1-nitrocyclohexene synthesis is proposed; its reaction with phenylhydrazine and benzoic acid hydrazide is shown to afford monoadducts, and with hydrazine hydrate, bisaduct. With diphenylguanidine occurs heterocyclization to 1-phenyl-2-N-phenylamino-4,5,6,7-tetrahydrobenzimidazole, whose structure is confirmed by the X-ray diffraction data. The analysis performed for this compound of the electron density distribution function in the crystal made it possible to estimate the charge distribution, pi-electrons delocalization nature, and the role of N-H center dot center dot center dot N, C-H center dot center dot center dot H-C and C-H center dot center dot center dot C interactions in the formation of the crystal packing.

  DOI：

  10.1134/s1070363210110113

文献信息

• TETRAHYDROBENZIMIDAZOLE DERIVATIVES AS MODULATORS OF TNF ACTIVITY
  申请人：UCB Biopharma SPRL

  公开号：EP3080091B1

  公开（公告）日：2019-08-21