ethyl 4-(9-(methoxymethyl)-8-(3-methoxyphenyl)-2-(3-(trifluoromethyl)phenyl)-9H-purin-6-yl)benzoate | 1265222-08-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: ethyl 4-(9-(methoxymethyl)-8-(3-methoxyphenyl)-2-(3-(trifluoromethyl)phenyl)-9H-purin-6-yl)benzoate
• 英文别名: Ethyl 4-[9-(methoxymethyl)-8-(3-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]purin-6-yl]benzoate
• CAS: 1265222-08-9
• 化学式: C₃₀H₂₅F₃N₄O₄
• 分子量: 562.548
• InChiKey: YKVMAIROVKKEAV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  88.4
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  6-chloro-9-(methoxymethyl)-2-(trimethylsilyl)-9H-purine 在 2,2,6,6-tetramethylpiperidinylmagnesium chloride lithium chloride complex 、 zinc chloride-2,2,6,6-tetramethylpiperidin-1-ide lithium chloride complex 、 palladium on carbon 、 碘 、 异丙基氯化镁 、 ammonium formate 、 cesium fluoride 、 zinc(II) chloride 作用下， 以 四氢呋喃 、 甲醇 、 乙腈 为溶剂， 反应 45.75h， 生成 ethyl 4-(9-(methoxymethyl)-8-(3-methoxyphenyl)-2-(3-(trifluoromethyl)phenyl)-9H-purin-6-yl)benzoate
  参考文献：
  名称：

  Trifunctionalization of the Purine Scaffold Using Mg and Zn Organometallic Intermediates

  摘要：

  Starting from an appropriate 6-chloro-2-TMS-purine derivative, a regioselective functionalization of the purine scaffold was achieved successively at positions 8, 6, and 2 via zinc and magnesium intermediates which were generated either by a direct zincation with TMPZnCl.LiCl or by an l/Mg exchange with iPrMgCl.

  DOI：

  10.1021/ol103057k

文献信息

• Trifunctionalization of the Purine Scaffold Using Mg and Zn Organometallic Intermediates
  作者：Silvia Zimdars、Xavier Mollat du Jourdin、François Crestey、Thomas Carell、Paul Knochel

  DOI：10.1021/ol103057k

  日期：2011.2.18

  Starting from an appropriate 6-chloro-2-TMS-purine derivative, a regioselective functionalization of the purine scaffold was achieved successively at positions 8, 6, and 2 via zinc and magnesium intermediates which were generated either by a direct zincation with TMPZnCl.LiCl or by an l/Mg exchange with iPrMgCl.