2,2,2-trichloroethyl 2,2-bis(methylol)propionate | 474832-94-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: 2,2,2-trichloroethyl 2,2-bis(methylol)propionate
• 英文别名: 2,2,2-Trichloroethyl-2,2-bis(methylol)propionate；2,2,2-trichloroethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• CAS: 474832-94-5
• 化学式: C₇H₁₁Cl₃O₄
• 分子量: 265.521
• InChiKey: BVCXLQUIIFAZLX-UHFFFAOYSA-N

物化性质

• 沸点：
  436.9±40.0 °C(Predicted)
• 密度：
  1.501±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,2,2-trichloroethyl 2,2-bis(methylol)propionate 、 3-([3-(1',2'-dicarba-closo-dodecaboran-1'-yl)oxy-2,2-bis((1',2'-dicarba-closo-dodecaboran-1'-yl)oxymethyl)propoxy]carbonyl)propanoic acid 在 4-(dimethylamino)pyridinium 4-toluenesulfonate 、 N,N'-dicyclohexylcarbodiimide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 以90%的产率得到
  参考文献：
  名称：

  Tricarboranyl Pentaerythritol-Based Building Block

  摘要：

  A new tricarborane building block based on pentaerythritol was prepared for applications in boron neutron capture therapy (BNCT). Its X-ray single-crystal structure revealed a high degree of steric congestion. To enable the attachment of the building block to other moieties, a succinimidyl linker has been introduced at the focal point, and a generation-2 hexacarborane-containing dendron carrying 60 boron atoms has been prepared using a 2,2-bis(hydroxymethyl)-propionic acid core.

  DOI：

  10.1021/ic061297q

文献信息

• Tricarboranyl Pentaerythritol-Based Building Block
  作者：Alexis Mollard、Ilya Zharov

  DOI：10.1021/ic061297q

  日期：2006.12.1

  A new tricarborane building block based on pentaerythritol was prepared for applications in boron neutron capture therapy (BNCT). Its X-ray single-crystal structure revealed a high degree of steric congestion. To enable the attachment of the building block to other moieties, a succinimidyl linker has been introduced at the focal point, and a generation-2 hexacarborane-containing dendron carrying 60 boron atoms has been prepared using a 2,2-bis(hydroxymethyl)-propionic acid core.