2-(3-Bromophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine | 156875-51-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 2-(3-Bromophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
• 英文别名: 2-(3-bromophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
• CAS: 156875-51-3
• 化学式: C₂₁H₁₆BrNS
• 分子量: 394.335
• InChiKey: MVNYQFRSLULISP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.81
• 重原子数：
  24.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  12.36
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (1Z)-2-偶氮基-3-氧代-1,3-二苯基-1-丙烯-1-醇 、 2-(3-Bromophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine 以 xylene 为溶剂， 反应 0.25h， 以87%的产率得到(4aS,6S)-6-(3-bromophenyl)-2,3,4a-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
  参考文献：
  名称：

  CYCLOADDITION REACTION OF BENZOHETEROAZEPINE: SYNTHESIS OF 4a,5,6,12-TETRAHYDRO-1H-1,3-OXAZINO[3,2 -d[[1,5] BENZOTHIAZEPIN-1-ONES AND 1H,7H-1,3-OXAZINO[3,2-d][1,5] BENZODIAZEPIN-1-ONES

  摘要：

  2,3-Dihydro-1,5-benzothiazepines and 2,3-dihydro-1H-1,5-benzodiazepines reacted with alpha -carbonylketenes, generated from 2-diazo-1,3-diphenyl-1,3-propanedione and 2-diazo-1-phenyl-1,3-butandione by heating, to give [2+4] cycloadducts 4a,5,6,12-tetrahydro-1H-1,3-oxazino[3,2-d] [1,5] -benzothiazepin-1-ones and 4a,5,6,12-tetrahydro-1H,7H-1,3-oxazino [3,2-d] [ 1,5]-benzodiazepin-1-ones. The cycloaddition reactions showed different regioselectivities when different 1,5-benzoheteroazepines reacted with asymmetric 2-diazo-1-phenyl-1,3-butandione. The conformations of cycloadducts and cycloaddition. reaction mechanism were described.

  DOI：

  10.1080/10426509808033721
• 作为产物：
  描述：

  在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 2-(3-Bromophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
  参考文献：
  名称：

  CYCLOADDITION REACTION OF BENZOHETEROAZEPINE: SYNTHESIS OF 4a,5,6,12-TETRAHYDRO-1H-1,3-OXAZINO[3,2 -d[[1,5] BENZOTHIAZEPIN-1-ONES AND 1H,7H-1,3-OXAZINO[3,2-d][1,5] BENZODIAZEPIN-1-ONES

  摘要：

  2,3-Dihydro-1,5-benzothiazepines and 2,3-dihydro-1H-1,5-benzodiazepines reacted with alpha -carbonylketenes, generated from 2-diazo-1,3-diphenyl-1,3-propanedione and 2-diazo-1-phenyl-1,3-butandione by heating, to give [2+4] cycloadducts 4a,5,6,12-tetrahydro-1H-1,3-oxazino[3,2-d] [1,5] -benzothiazepin-1-ones and 4a,5,6,12-tetrahydro-1H,7H-1,3-oxazino [3,2-d] [ 1,5]-benzodiazepin-1-ones. The cycloaddition reactions showed different regioselectivities when different 1,5-benzoheteroazepines reacted with asymmetric 2-diazo-1-phenyl-1,3-butandione. The conformations of cycloadducts and cycloaddition. reaction mechanism were described.

  DOI：

  10.1080/10426509808033721