ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate | 1443358-59-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate
• CAS: 1443358-59-5
• 化学式: C₁₅H₁₆N₂O₂
• 分子量: 256.304
• InChiKey: FXERVFAJEAEPCP-UHFFFAOYSA-N

物化性质

• 沸点：
  439.4±45.0 °C(predicted)
• 密度：
  1.23±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  43.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  甲基硝基苯 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 sodium hypophosphite 、 水 、 potassium carbonate 、 钯 作用下， 以 四氢呋喃 、 四氯化碳 、 乙醇 、 二氯甲烷 、 水 为溶剂， 生成 ethyl 6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carboxylate
  参考文献：
  名称：

  Development of a novel class of pyrrolo-[1,2,5]benzothiadiazepine derivatives as potential anti-schistosomal agents

  摘要：

  Analogues of pyrrolo-[1,2,5]benzothiadiazepine were prepared and evaluated against Schistosoma japonica. The biological data revealed that most benzothiazepine derivatives show anti-schistosomal activity to some extent, while alpha-chloronation of the title compound and another bioisosteric derivative pyrrolo[1,2,5]benzodiazepine displayed the most distinct worm killing activity. This study proved that benzodiazepine may serve as a novel structural skeleton for the development of anti-schistosomal agents. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.04.085

文献信息

• Development of a novel class of pyrrolo-[1,2,5]benzothiadiazepine derivatives as potential anti-schistosomal agents
  作者：Jinglei Chen、Weizhen Sun、Jingjing Yang、Huan Sun、Zhixia Wang、Lanlan Dong、Chunhua Qiao、Chao-ming Xia

  DOI：10.1016/j.bmcl.2013.04.085

  日期：2013.7

  Analogues of pyrrolo-[1,2,5]benzothiadiazepine were prepared and evaluated against Schistosoma japonica. The biological data revealed that most benzothiazepine derivatives show anti-schistosomal activity to some extent, while alpha-chloronation of the title compound and another bioisosteric derivative pyrrolo[1,2,5]benzodiazepine displayed the most distinct worm killing activity. This study proved that benzodiazepine may serve as a novel structural skeleton for the development of anti-schistosomal agents. (C) 2013 Elsevier Ltd. All rights reserved.