8-(1-hydroxy-2,2-dimethylpropyl)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione | 1193686-47-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: 8-(1-hydroxy-2,2-dimethylpropyl)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
• 英文别名: 8-(1-Hydroxy-2,2-dimethylpropyl)-1,3,7-trimethylpurine-2,6-dione
• CAS: 1193686-47-3
• 化学式: C₁₃H₂₀N₄O₃
• 分子量: 280.327
• InChiKey: NZLBLTMIYJZBLN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  78.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  咖啡因 、 特戊醛 在 lithium tert-butoxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以91%的产率得到8-(1-hydroxy-2,2-dimethylpropyl)-1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
  参考文献：
  名称：

  In Situ Generation and Trapping of Aryllithium and Arylpotassium Species by Halogen, Sulfur, and Carbon Electrophiles

  摘要：

  A general method has been developed for in situ trapping of arylmetal intermediates by halogen, sulfur, ketone, and aldehyde electrophiles affording the functionalization of the most acidic position in arene Pentafluorobenzene, benzothiazole,and benzoxazole can be functionalized by using K3PO4 base. For less acidic arenes, tBuOLi base is required. Arenes with DMSO pK(a) values of 35 or less are reactive.

  DOI：

  10.1021/jo9015369

文献信息

• In Situ Generation and Trapping of Aryllithium and Arylpotassium Species by Halogen, Sulfur, and Carbon Electrophiles
  作者：Ilya Popov、Hien-Quang Do、Olafs Daugulis

  DOI：10.1021/jo9015369

  日期：2009.11.6

  A general method has been developed for in situ trapping of arylmetal intermediates by halogen, sulfur, ketone, and aldehyde electrophiles affording the functionalization of the most acidic position in arene Pentafluorobenzene, benzothiazole,and benzoxazole can be functionalized by using K3PO4 base. For less acidic arenes, tBuOLi base is required. Arenes with DMSO pK(a) values of 35 or less are reactive.