9-(4-methoxyphenyl)-8-p-tolyl-9H-benzo[b]pyrrolo[1,2-d][1,2,3]triazolo[5,1-g][1,4]diazepine | 1515880-20-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 9-(4-methoxyphenyl)-8-p-tolyl-9H-benzo[b]pyrrolo[1,2-d][1,2,3]triazolo[5,1-g][1,4]diazepine
• 英文别名: 7-(4-Methoxyphenyl)-5-(4-methylphenyl)-2,3,4,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene；7-(4-methoxyphenyl)-5-(4-methylphenyl)-2,3,4,12-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
• CAS: 1515880-20-2
• 化学式: C₂₇H₂₂N₄O
• 分子量: 418.498
• InChiKey: OREPTXDTNOPGLZ-UHFFFAOYSA-N

物化性质

• 熔点：
  200-201 °C
• 沸点：
  614.7±65.0 °C(predicted)
• 密度：
  1.26±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  32
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  44.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-氨基苯基叠氮化物 在 溶剂黄146 、 scandium tris(trifluoromethanesulfonate) 作用下， 以 水 、 1,2-二氯乙烷 、 乙腈 为溶剂， 反应 9.0h， 生成 9-(4-methoxyphenyl)-8-p-tolyl-9H-benzo[b]pyrrolo[1,2-d][1,2,3]triazolo[5,1-g][1,4]diazepine
  参考文献：
  名称：

  Tandem C-2 Functionalization–Intramolecular Azide–Alkyne 1,3-Dipolar Cycloaddition Reaction: A Convenient Route to Highly Diversified 9H-Benzo[b]pyrrolo[1,2-g][1,2,3]triazolo[1,5-d][1,4]diazepines

  摘要：

  An efficient diversity-oriented synthetic approach to annulated 9H-benzo[b]pyrrolo[1,2-g][1,2,3]triazolo[1,5-d][1,4]diazepines has been developed using a R Sc(OTf)(3)-catalyzed two-component tandem C-2 functionalization intramolecular azide-alkyne 1,3-dipolar cycloaddition reaction. The reaction shows high substrate tolerance and provides a library of fused heterocycles that may. lead to novel biologically active compounds or drug lead molecules.

  DOI：

  10.1021/ol403420z

文献信息

• Tandem C-2 Functionalization–Intramolecular Azide–Alkyne 1,3-Dipolar Cycloaddition Reaction: A Convenient Route to Highly Diversified 9<i>H</i>-Benzo[<i>b</i>]pyrrolo[1,2-<i>g</i>][1,2,3]triazolo[1,5-<i>d</i>][1,4]diazepines
  作者：Mohd. Kamil Hussain、Mohd. Imran Ansari、Ruchir Kant、Kanchan Hajela

  DOI：10.1021/ol403420z

  日期：2014.1.17

  An efficient diversity-oriented synthetic approach to annulated 9H-benzo[b]pyrrolo[1,2-g][1,2,3]triazolo[1,5-d][1,4]diazepines has been developed using a R Sc(OTf)(3)-catalyzed two-component tandem C-2 functionalization intramolecular azide-alkyne 1,3-dipolar cycloaddition reaction. The reaction shows high substrate tolerance and provides a library of fused heterocycles that may. lead to novel biologically active compounds or drug lead molecules.