2-[4-(tert-butyldiphenylsilyloxy)phenyl]-2-hydroxy-N,N-dimethylthioacetamide | 658704-37-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[4-(tert-butyldiphenylsilyloxy)phenyl]-2-hydroxy-N,N-dimethylthioacetamide
• CAS: 658704-37-1
• 化学式: C₂₆H₃₁NO₂SSi
• 分子量: 449.689
• InChiKey: OEHPOFUZXDMCSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.55
• 重原子数：
  31.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  32.7
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-[4-(tert-butyldiphenylsilyloxy)phenyl]-2-hydroxy-N,N-dimethylthioacetamide 在 甲烷磺酸 作用下， 以 二氯甲烷 、 氯苯 为溶剂， 反应 13.0h， 生成 6-(tert-butyldiphenylsilyloxy)-2-dimethylamino-3-[4-(2-(piperidin-1-yl)ethoxy)benzoyl]benzo[b]thiophene
  参考文献：
  名称：

  Synthesis and binding affinities of fluoroalkylated raloxifenes

  摘要：

  Three fluoroalkylated derivatives (1-3) of the selective estrogen receptor modulator (SERM), raloxifene, have been synthesized. The key step in the synthesis is the C-C bond formation of benzo[b]thiophene and a substituted phenyl group (ring C) using a Stille reaction. The in vitro binding affinities of the substituted raloxifenes 1-3 are 45, 60, 89%, respectively, relative to the affinity of estradiol, which is higher than the affinity of raloxifene itself (25%). When labeled with the positron-emitting radio-nuclide, these compounds might be useful as PET imaging agents for estrogen receptor-positive breast tumors. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00362-6
• 作为产物：
  描述：

  叔丁基二苯基氯硅烷 在 咪唑 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.05h， 生成 2-[4-(tert-butyldiphenylsilyloxy)phenyl]-2-hydroxy-N,N-dimethylthioacetamide
  参考文献：
  名称：

  Synthesis and binding affinities of fluoroalkylated raloxifenes

  摘要：

  Three fluoroalkylated derivatives (1-3) of the selective estrogen receptor modulator (SERM), raloxifene, have been synthesized. The key step in the synthesis is the C-C bond formation of benzo[b]thiophene and a substituted phenyl group (ring C) using a Stille reaction. The in vitro binding affinities of the substituted raloxifenes 1-3 are 45, 60, 89%, respectively, relative to the affinity of estradiol, which is higher than the affinity of raloxifene itself (25%). When labeled with the positron-emitting radio-nuclide, these compounds might be useful as PET imaging agents for estrogen receptor-positive breast tumors. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00362-6