12-Chloro-2-(4-chlorophenyl)-4-methyl-6-phenyl-1,5,6,8,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene | 848314-95-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 12-Chloro-2-(4-chlorophenyl)-4-methyl-6-phenyl-1,5,6,8,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
• CAS: 848314-95-4
• 化学式: C₂₁H₁₅Cl₂N₅
• 分子量: 408.29
• InChiKey: PDEXBFUKNXQJQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  28
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-氨基-3-甲基-1-苯基吡唑 在 三甲基氯硅烷 、 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 28.67h， 生成 12-Chloro-2-(4-chlorophenyl)-4-methyl-6-phenyl-1,5,6,8,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
  参考文献：
  名称：

  High Throughput Synthesis of Extended Pyrazolo[3,4-d]dihydropyrimidines

  摘要：

  Thirteen 5-hetarylaminopyrazoles were synthesized in 62-93% yield through the arylation of 1-isopropyl- and 1-phenyl-5-aminopyrazoles with electrophilic hetarylhalides under optimized conditions. Condensation of 5-hetarylaminopyrazoles with carbonyl compounds facilitated by AcOH or Me3SiCl furnished 23 pyrazolo[3,4-d]dihydropyrimidines in 69-86% yield. The target compounds were isolated through simple crystallization. The scope and limitation of the method are discussed.

  DOI：

  10.1021/co300063x

文献信息

• High Throughput Synthesis of Extended Pyrazolo[3,4-<i>d</i>]dihydropyrimidines
  作者：Sergey V. Ryabukhin、Dmitry S. Granat、Andrey S. Plaskon、Alexander N. Shivanyuk、Andrey A. Tolmachev、Yulian M. Volovenko

  DOI：10.1021/co300063x

  日期：2012.8.13

  Thirteen 5-hetarylaminopyrazoles were synthesized in 62-93% yield through the arylation of 1-isopropyl- and 1-phenyl-5-aminopyrazoles with electrophilic hetarylhalides under optimized conditions. Condensation of 5-hetarylaminopyrazoles with carbonyl compounds facilitated by AcOH or Me3SiCl furnished 23 pyrazolo[3,4-d]dihydropyrimidines in 69-86% yield. The target compounds were isolated through simple crystallization. The scope and limitation of the method are discussed.