Carbonic acid 5-(tert-butyl-dimethyl-silanyloxy)-1-vinyl-pentyl ester ethyl ester | 847758-38-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: Carbonic acid 5-(tert-butyl-dimethyl-silanyloxy)-1-vinyl-pentyl ester ethyl ester
• CAS: 847758-38-7
• 化学式: C₁₆H₃₂O₄Si
• 分子量: 316.513
• InChiKey: YOXIVDKRFXKBQM-UHFFFAOYSA-N

物化性质

• 沸点：
  342.1±42.0 °C(Predicted)
• 密度：
  0.930±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.91
• 重原子数：
  21.0
• 可旋转键数：
  9.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  44.76
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Carbonic acid 5-(tert-butyl-dimethyl-silanyloxy)-1-vinyl-pentyl ester ethyl ester 在 sodium chlorite 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 、 pyridine-SO3 complex 、 四丁基氟化铵 、 三乙胺 、 1,2-双(二苯基膦)乙烷 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 作用下， 以 四氢呋喃 、 水 、 二甲基亚砜 、 叔丁醇 为溶剂， 反应 69.5h， 生成 (E)-2-[(2-{[2-(Bis-ethoxycarbonylmethyl-amino)-ethyl]-ethoxycarbonylmethyl-amino}-ethyl)-ethoxycarbonylmethyl-amino]-2-ethoxycarbonyl-non-4-enedioic acid 1-ethyl ester
  参考文献：
  名称：

  Synthesis and in vivo biodistribution of BPA–Gd–DTPA complex as a potential MRI contrast carrier for neutron capture therapy

  摘要：

  p-Boronophenylalanine (BPA) conjugated Gd-DTPA complex (3) was synthesized from the active methyne compound 6, the allylic carbonate 7, and BPA by the palladium-catalyzed allylation reaction followed by the DCC coupling reaction. The in vivo biodistribution of complex 3 was evaluated by prompt gamma-ray analysis and alpha-autoradiography using the tumor-bearing rats. High accumulation of gadolinium was observed in the kidney and the %ID values were 0.17 and 0.088 at 20 and 60 min after injection of 3, respectively. The accumulation was also observed in the tumor and the %ID values were 0.010 and 0.0025 at 20 and 60 min after injection, respectively. The visualization experiment of boron distribution in the tumor-bearing rat by alpha-autoradiography indicates that boron was accumulated in the tumor and the intestines at 20 min after injection. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.10.046
• 作为产物：
  描述：

  5-(叔丁基二甲基硅杂氧基)-1-戊醇 在 sodium hypochlorite 、 2,2,6,6-四甲基哌啶氧化物 、 potassium bromide 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 4.92h， 生成 Carbonic acid 5-(tert-butyl-dimethyl-silanyloxy)-1-vinyl-pentyl ester ethyl ester
  参考文献：
  名称：

  Synthesis and in vivo biodistribution of BPA–Gd–DTPA complex as a potential MRI contrast carrier for neutron capture therapy

  摘要：

  p-Boronophenylalanine (BPA) conjugated Gd-DTPA complex (3) was synthesized from the active methyne compound 6, the allylic carbonate 7, and BPA by the palladium-catalyzed allylation reaction followed by the DCC coupling reaction. The in vivo biodistribution of complex 3 was evaluated by prompt gamma-ray analysis and alpha-autoradiography using the tumor-bearing rats. High accumulation of gadolinium was observed in the kidney and the %ID values were 0.17 and 0.088 at 20 and 60 min after injection of 3, respectively. The accumulation was also observed in the tumor and the %ID values were 0.010 and 0.0025 at 20 and 60 min after injection, respectively. The visualization experiment of boron distribution in the tumor-bearing rat by alpha-autoradiography indicates that boron was accumulated in the tumor and the intestines at 20 min after injection. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.10.046