| 1005386-20-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• CAS: 1005386-20-8
• 化学式: C₄₇H₃₈BrNO₄S
• 分子量: 792.793
• InChiKey: RIJFNRGFAMOHNH-UHFFFAOYSA-N

物化性质

• 熔点：
  215-217 °C(Solvent: Dichloromethane; Hexane)
• 密度：
  1.45±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  11.15
• 重原子数：
  54.0
• 可旋转键数：
  7.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  55.84
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3-(4-bromo-benzoyl)-4-ethyl-5,6-dimethyl-8,8-diphenyl-4,8-dihydro-1-oxa-7-thia-4-aza-azulene-2-carboxylic acid ethyl ester 、 10-(三甲基甲硅烷基)菲-9-基三氟甲磺酸酯 在 cesium fluoride 作用下， 以 乙腈 为溶剂， 反应 1.67h， 以96%的产率得到
  参考文献：
  名称：

  Concise Assembly of Highly Substituted Furan-Fused 1,4-Thiazepines and Their Diels−Alder Reactions with Benzynes

  摘要：

  A facile and highly efficient three-component reaction of thiazole or benzothiazole carbenes, disubstituted ketenes, and activated alkynes is disclosed. With this methodology, a polysubstituted ring system containing furo[2,3-c]thiazepine core can be constructed from simple and readily accessible starting materials in good yields. The scope and limitation of this transformation were investigated in detail by using various thiazole carbene, ketene, and alkyne components. Furthermore, the synthetic utilities of these unique polyheterocyclic compounds were demonstrated via their Diels-Alder reactions with benzynes to furnish thiazepine-fused 7-oxanorbornadiene derivatives in excellent yields.

  DOI：

  10.1021/jo702299m