4-methoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-2-ol | 1144034-86-5

• 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: 4-methoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-2-ol
• 英文别名: 4-Methoxy-2-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-2-ol
• CAS: 1144034-86-5
• 化学式: C₁₁H₁₁F₃N₂O₂
• 分子量: 260.216
• InChiKey: UTAAPSAPBFDOHU-UHFFFAOYSA-N

物化性质

• 沸点：
  353.5±52.0 °C(predicted)
• 密度：
  1.41±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  53.8
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4-methoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-2-ol 110.0 ℃ 、399.97 Pa 条件下， 反应 1.5h， 以24%的产率得到2-methoxy-4-tritluoromethyl-3H-benzo[b][1,4]diazepine
  参考文献：
  名称：

  A Convenient Synthetic Method for Fluorine-Containing 4-Alkoxydihydrobenzo[b][1,4]diazepinols and 3H-Benzo[b][1,4]diazepines by the Reaction of β-Trifluoroacetylketene Acetals with 1,2-Phenylenediamines

  摘要：

  beta-Trifluoroacetylketene dialkyl acetals (3 and 5) reacted easily with various 1,2-phenylenediamines to give novel 4-alkoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepinols (6 and 8) in moderate to high yields. Dehydration of 6 and 8 proceeded thermally under reduced pressure to afford the corresponding fluorine-containing 3H-benzo[b][1,4]diazepines (7 and 9).

  DOI：

  10.3987/com-08-s(f)72
• 作为产物：
  描述：

  1,1,1-trifluoro-4,4-dimethoxybut-3-en-2-one 、 邻苯二胺 以 乙腈 为溶剂， 反应 1.0h， 以68%的产率得到4-methoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepin-2-ol
  参考文献：
  名称：

  A Convenient Synthetic Method for Fluorine-Containing 4-Alkoxydihydrobenzo[b][1,4]diazepinols and 3H-Benzo[b][1,4]diazepines by the Reaction of β-Trifluoroacetylketene Acetals with 1,2-Phenylenediamines

  摘要：

  beta-Trifluoroacetylketene dialkyl acetals (3 and 5) reacted easily with various 1,2-phenylenediamines to give novel 4-alkoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepinols (6 and 8) in moderate to high yields. Dehydration of 6 and 8 proceeded thermally under reduced pressure to afford the corresponding fluorine-containing 3H-benzo[b][1,4]diazepines (7 and 9).

  DOI：

  10.3987/com-08-s(f)72

文献信息

• A Convenient Synthetic Method for Fluorine-Containing 4-Alkoxydihydrobenzo[b][1,4]diazepinols and 3H-Benzo[b][1,4]diazepines by the Reaction of β-Trifluoroacetylketene Acetals with 1,2-Phenylenediamines
  作者：Etsuji Okada、Tomomi Miyamura、Norio Ota、Naoya Terai、Dai Shibata、Tsuneaki Sakata

  DOI：10.3987/com-08-s(f)72

  日期：——

  beta-Trifluoroacetylketene dialkyl acetals (3 and 5) reacted easily with various 1,2-phenylenediamines to give novel 4-alkoxy-2-trifluoromethyl-2,3-dihydro-1H-benzo[b][1,4]diazepinols (6 and 8) in moderate to high yields. Dehydration of 6 and 8 proceeded thermally under reduced pressure to afford the corresponding fluorine-containing 3H-benzo[b][1,4]diazepines (7 and 9).