7-bromo-8-nitro-5-trifluoroacetyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-one | 726138-06-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 7-bromo-8-nitro-5-trifluoroacetyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-one
• 英文别名: 7-bromo-8-nitro-5-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
• CAS: 726138-06-3
• 化学式: C₁₁H₇BrF₃N₃O₄
• 分子量: 382.093
• InChiKey: AKKOWDMQWJXNBU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  22
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  95.2
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  7-bromo-8-nitro-5-trifluoroacetyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-one 在 盐酸 作用下， 以 溶剂黄146 为溶剂， 以50%的产率得到3-(6-bromo-5-nitro-2-trifluoromethylbenzimidazol-1-yl)propionic acid
  参考文献：
  名称：

  Functionalization of 2,3,4,5-Tetrahydro-1,5-benzodiazepin-2(1 H )-ones by Electrophilic Aromatic Substitution

  摘要：

  Highly substituted, novel, 8- and 9-nitro-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-ones were obtained by direct nitration of the 7-bromo-5-trifluoroacetyl (or formyl)-substituted tetrahydrobenzodiazepinones. Alkaline and acidic hydrolysis of the novel mononitro derivatives was examined. Semiempirical AM1 calculations of aromatic substituents orientation in the nitration products are presented.

  DOI：

  10.1007/s00706-003-0056-7
• 作为产物：
  描述：

  三氟乙酸酐 、 7-bromo-8-nitro-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-one 以 四氢呋喃 、 1,2-二氯乙烷 为溶剂， 反应 30.0h， 以60%的产率得到7-bromo-8-nitro-5-trifluoroacetyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-one
  参考文献：
  名称：

  Functionalization of 2,3,4,5-Tetrahydro-1,5-benzodiazepin-2(1 H )-ones by Electrophilic Aromatic Substitution

  摘要：

  Highly substituted, novel, 8- and 9-nitro-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-ones were obtained by direct nitration of the 7-bromo-5-trifluoroacetyl (or formyl)-substituted tetrahydrobenzodiazepinones. Alkaline and acidic hydrolysis of the novel mononitro derivatives was examined. Semiempirical AM1 calculations of aromatic substituents orientation in the nitration products are presented.

  DOI：

  10.1007/s00706-003-0056-7

文献信息

• Functionalization of 2,3,4,5-Tetrahydro-1,5-benzodiazepin-2(1 H )-ones by Electrophilic Aromatic Substitution
  作者：Regina Janciene、Ausra Vektariene、Zita Stumbreviciute、Lidija Kosychova、Kazimieras Konstantinavicius、Benedikta D. Puodziunaite

  DOI：10.1007/s00706-003-0056-7

  日期：2003.12.1

  Highly substituted, novel, 8- and 9-nitro-2,3,4,5-tetrahydro-1,5-benzodiazepin-2(1H)-ones were obtained by direct nitration of the 7-bromo-5-trifluoroacetyl (or formyl)-substituted tetrahydrobenzodiazepinones. Alkaline and acidic hydrolysis of the novel mononitro derivatives was examined. Semiempirical AM1 calculations of aromatic substituents orientation in the nitration products are presented.