4-(1H-benzimidazol-2-yl)phenylamine dihydrochloride | 60837-27-6

• 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: 4-(1H-benzimidazol-2-yl)phenylamine dihydrochloride
• 英文别名: 4-(1H-benzimidazol-2-yl)-aniline; dihydrochloride；4-(1H-Benzimidazol-2-yl)-anilin; Dihydrochlorid；4-(1H-1,3-benzodiazol-2-yl)aniline hydrochloride；4-(1H-benzimidazol-2-yl)aniline;hydrochloride
• CAS: 60837-27-6
• 化学式: C₁₃H₁₁N₃*2ClH
• 分子量: 282.172
• InChiKey: PRALWBYTELUWMA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.23
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54.7
• 氢给体数：
  3
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(1H-benzimidazol-2-yl)phenylamine dihydrochloride 、 尿素 以 水 为溶剂， 反应 0.07h， 以85%的产率得到1-[4-(1H-benzoimidazol-2-yl)-phenyl]-3-[4-(1H-benzoimidazol-2-yl)-phenyl]-urea
  参考文献：
  名称：

  Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors

  摘要：

  Induced fit molecular docking studies were performed on BMS-806 derivatives reported as small molecule inhibitors of HIV-1 gp120-CD4 binding. Comprehensive study of protein-ligand interactions guided in identification and design of novel symmetrical N,N'-disubstituted urea and thiourea as HIV-1 gp120-CD4 binding inhibitors. These molecules were synthesized in aqueous medium using microwave irradiation. Synthesized molecules were screened for their inhibitory ability by HIV-1 gp120-CD4 capture enzyme-linked immunosorbent assay (ELISA). Designed compounds were found to inhibit HIV-1 gp120-CD4 binding in micromolar (0.013-0.247 mu M) concentrations. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.05.038
• 作为产物：
  描述：

  对氨基苯甲酸 、 邻苯二胺 在 盐酸 作用下， 以 水 为溶剂， 生成 4-(1H-benzimidazol-2-yl)phenylamine dihydrochloride
  参考文献：
  名称：

  Molecular docking guided structure based design of symmetrical N,N′-disubstituted urea/thiourea as HIV-1 gp120–CD4 binding inhibitors

  摘要：

  Induced fit molecular docking studies were performed on BMS-806 derivatives reported as small molecule inhibitors of HIV-1 gp120-CD4 binding. Comprehensive study of protein-ligand interactions guided in identification and design of novel symmetrical N,N'-disubstituted urea and thiourea as HIV-1 gp120-CD4 binding inhibitors. These molecules were synthesized in aqueous medium using microwave irradiation. Synthesized molecules were screened for their inhibitory ability by HIV-1 gp120-CD4 capture enzyme-linked immunosorbent assay (ELISA). Designed compounds were found to inhibit HIV-1 gp120-CD4 binding in micromolar (0.013-0.247 mu M) concentrations. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.05.038