7-amino-4-tert-butyl-1H-1,4-benzodiazepine-2,5-dione | 185136-20-3

• 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-amino-4-tert-butyl-1H-1,4-benzodiazepine-2,5-dione
• 英文别名: 7-Amino-4-tert-butyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• CAS: 185136-20-3
• 化学式: C₁₃H₁₇N₃O₂
• 分子量: 247.297
• InChiKey: JVGWRLVDIIVTRH-UHFFFAOYSA-N

物化性质

• 沸点：
  508.6±50.0 °C(Predicted)
• 密度：
  1.220±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  75.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  氰化亚铜 、 7-amino-4-tert-butyl-1H-1,4-benzodiazepine-2,5-dione 在 盐酸 、 氰化钠 、 sodium nitrite 作用下， 生成 4-tert-butyl-2,3,4,5-tetrahydro-2,5-dioxo-1H-1,4-benzodiazepine-7-carbonitrile
  参考文献：
  名称：

  Synthesis and Herbicidal Activity of 1H-1,4-Benzodiazepine-2,5-diones

  摘要：

  A series of 1H-1,4-benzodiazepine-2,5-diones, which have been found to inhibit photosystem II electron transport, were evaluated for their herbicidal activity. Many of the analogues tested exhibited moderate to good herbicidal activity both preemergence and postemergence. The structure-activity relationships were probed by substitution in both the benzene and diazepine ring. Among the variations investigated, it was found that maximal herbicidal activity was obtained by substitution at C-7 and C-9 in the aromatic portion and by bulky aliphatic substitution at N-4 while leaving N-1, C-6, and C-8 unsubstituted.

  DOI：

  10.1021/jf960669i
• 作为产物：
  描述：

  4-tert-butyl-7-nitro-1H-1,4-benzodiazepine-2,5-dione 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 0.75h， 以87%的产率得到7-amino-4-tert-butyl-1H-1,4-benzodiazepine-2,5-dione
  参考文献：
  名称：

  Synthesis and Herbicidal Activity of 1H-1,4-Benzodiazepine-2,5-diones

  摘要：

  A series of 1H-1,4-benzodiazepine-2,5-diones, which have been found to inhibit photosystem II electron transport, were evaluated for their herbicidal activity. Many of the analogues tested exhibited moderate to good herbicidal activity both preemergence and postemergence. The structure-activity relationships were probed by substitution in both the benzene and diazepine ring. Among the variations investigated, it was found that maximal herbicidal activity was obtained by substitution at C-7 and C-9 in the aromatic portion and by bulky aliphatic substitution at N-4 while leaving N-1, C-6, and C-8 unsubstituted.

  DOI：

  10.1021/jf960669i

文献信息

• Synthesis and Herbicidal Activity of 1<i>H</i>-1,4-Benzodiazepine-2,5-diones
  作者：Gary M. Karp、Mark C. Manfredi、Michael A. Guaciaro、Charles L. Ortlip、Pierre Marc、Iwona T. Szamosi

  DOI：10.1021/jf960669i

  日期：1997.2.1

  A series of 1H-1,4-benzodiazepine-2,5-diones, which have been found to inhibit photosystem II electron transport, were evaluated for their herbicidal activity. Many of the analogues tested exhibited moderate to good herbicidal activity both preemergence and postemergence. The structure-activity relationships were probed by substitution in both the benzene and diazepine ring. Among the variations investigated, it was found that maximal herbicidal activity was obtained by substitution at C-7 and C-9 in the aromatic portion and by bulky aliphatic substitution at N-4 while leaving N-1, C-6, and C-8 unsubstituted.