di-tert-butyl 2-methyl-2-(5-((methylsulfonyl)oxy)pentyl)malonate | 1528636-83-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物
• 英文名称: di-tert-butyl 2-methyl-2-(5-((methylsulfonyl)oxy)pentyl)malonate
• 英文别名: Propanedioic acid, 2-methyl-2-[5-[(methylsulfonyl)oxy]pentyl]-, 1,3-bis(1,1-dimethylethyl) ester；ditert-butyl 2-methyl-2-(5-methylsulfonyloxypentyl)propanedioate
• CAS: 1528636-83-0
• 化学式: C₁₈H₃₄O₇S
• 分子量: 394.53
• InChiKey: IPIUMIFLMUATDW-UHFFFAOYSA-N

物化性质

• 沸点：
  470.5±35.0 °C(Predicted)
• 密度：
  1.095±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  13
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.89
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  di-tert-butyl 2-methyl-2-(5-((methylsulfonyl)oxy)pentyl)malonate 在 盐酸 、 Kryptofix222[18F]钾盐 、 水 作用下， 以 乙腈 为溶剂， 反应 0.66h， 生成 [18F]-ML-10
  参考文献：
  名称：

  Detection of apoptosis by PET/CT with the diethyl ester of [18F]ML-10 and fluorescence imaging with a dansyl analogue

  摘要：

  The diethyl ester of [F-18]ML-10 is a small molecule apoptotic PET probe for cancer studies. Here we report a novel multi-step synthesis of the diethyl ester of ML-10 in excellent yields via fluorination using Xtal-Fluor-E. In addition, a one-pot radiosynthesis of the diethyl ester of [F-18]ML-10 from nucleophilic [F-18]fluoride was completed in 23% radiochemical yield (decay corrected). The radiochemical purity of the product was >= 99%. The diethyl ester of [F-18]ML-10 was used in vivo to detect apoptosis in the testes of mice. In parallel studies, the dansyl-ML-10 diethyl ester was prepared and used to detect apoptotic cells in an in vitro cell based assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.11.019
• 作为产物：
  描述：

  di-tert-butyl 2-methyl-2-(5-((tetrahydro-2H-pyran-2-yl)oxy)pentyl)malonate 在 4-二甲氨基吡啶 、 4-甲基苯磺酸吡啶 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 反应 12.17h， 生成 di-tert-butyl 2-methyl-2-(5-((methylsulfonyl)oxy)pentyl)malonate
  参考文献：
  名称：

  Detection of apoptosis by PET/CT with the diethyl ester of [18F]ML-10 and fluorescence imaging with a dansyl analogue

  摘要：

  The diethyl ester of [F-18]ML-10 is a small molecule apoptotic PET probe for cancer studies. Here we report a novel multi-step synthesis of the diethyl ester of ML-10 in excellent yields via fluorination using Xtal-Fluor-E. In addition, a one-pot radiosynthesis of the diethyl ester of [F-18]ML-10 from nucleophilic [F-18]fluoride was completed in 23% radiochemical yield (decay corrected). The radiochemical purity of the product was >= 99%. The diethyl ester of [F-18]ML-10 was used in vivo to detect apoptosis in the testes of mice. In parallel studies, the dansyl-ML-10 diethyl ester was prepared and used to detect apoptotic cells in an in vitro cell based assay. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.11.019