2-(3-Chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine | 60246-81-3

• 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-Chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
• CAS: 60246-81-3
• 化学式: C₂₁H₁₆ClNS
• 分子量: 349.884
• InChiKey: SXQVQTVLLZWREE-UHFFFAOYSA-N

物化性质

• 熔点：
  104-105 °C(Solv: methanol (67-56-1))
• 沸点：
  490.7±45.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  37.7
• 氢给体数：
  0
• 氢受体数：
  2

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-Chlorophenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine 以 xylene 为溶剂， 反应 0.25h， 以88%的产率得到(4aS,6S)-6-(3-chlorophenyl)-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：

  3-(3-chlorophenyl)-1-phenylprop-2-en-1-one 在 溶剂黄146 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 2-(3-Chlorophenyl)-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

文献信息

• Stereospecific synthesis of 2-phthalimido-2a,3,4,5-tetrahydro-1H-azeto[2,1-d][1,5]benzothiazepin-1-ones
  作者：Jiaxi Xu、Gang Zuo、Qihan Zhang、Wing Lai Chan

  DOI：10.1002/hc.10029

  日期：——

  2a,4-Disubstituted 2-phthalimido-2a,3,4,5-tetrahydro-1H-azeto[2,1-d][1,5]benzothiazepin-1-ones were synthesized by cycloaddition reactions of 2,4-disubstituted 2,3-dihydro-1,5-benzothiazepines and phthalimidoketene, generated from phthalimidoacetyl chloride, in the presence of triethylamine in anhydrous benzene. The stereochemistry was discussed for the cycloaddition reaction. © 2002 Wiley Periodicals

  通过2,4-二取代的环加成反应合成了2a,4-二取代的2-邻苯二甲酰亚胺-2a,3,4,5-四氢-1H-azeto[2,1-d][1,5]benzothiazepin-1-ones 2,3-dihydro-1,5-benzothiazepines 和 phthalimidoketene，由邻苯二甲酰亚胺乙酰氯在三乙胺存在下在无水苯中生成。讨论了环加成反应的立体化学。© 2002 Wiley Periodicals, Inc. 杂原子化学 13:276–279, 2002; 在线发表于 Wiley Interscience (www.interscience.wiley.com)。DOI 10.1002/hc.10029
• LEVAI A.; BOGNAR R., ACTA CHIM. ACAD. SCI. HUNG. <ACAS-A2>, 1976, 88, NO 3, 293-300
  作者：LEVAI A.、 BOGNAR R.

  DOI：——

  日期：——
• CYCLOADDITION REACTION OF BENZOHETEROAZEPINE: SYNTHESIS OF 4a,5,6,12-TETRAHYDRO-1<i>H</i>-1,3-OXAZINO[3,2 -<i>d</i>[[1,5] BENZOTHIAZEPIN-1-ONES AND 1<i>H</i>,7<i>H</i>-1,3-OXAZINO[3,2-<i>d</i>][1,5] BENZODIAZEPIN-1-ONES
  作者：Jiaxi Xu、Sheng Jin、Qiyi Xing

  DOI：10.1080/10426509808033721

  日期：1998.10.1

  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.