trichloroethyl 3-(1',2'-dicarbo-closo-dodecaborane-1'-yl)propanoate | 913055-65-9

• 英文名称: trichloroethyl 3-(1',2'-dicarbo-closo-dodecaborane-1'-yl)propanoate
• CAS: 913055-65-9
• 化学式: C₇H₁₇B₁₀Cl₃O₂
• 分子量: 347.68
• InChiKey: BXQKRMVTFBYERJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  trichloroethyl 3-(1',2'-dicarbo-closo-dodecaborane-1'-yl)propanoate 在 溶剂黄146 、 锌 作用下， 以 溶剂黄146 为溶剂， 以90%的产率得到3-(1',2'-dicarbo-closo-dodecaborane-1'-yl)propanoic acid
  参考文献：
  名称：

  Polyester-Based Carborane-Containing Dendrons

  摘要：

  New carborane-containing dendrons based on a 2,2-bis(hydroxymethyl) propanoic acid scaffold have been prepared for applications in boron neutron capture therapy. A generation-2 carborane-containing dendron carrying 40 boron atoms was the highest generation synthetically available due to the steric crowding. The structure of this dendron has been simulated by molecular dynamics. A 10-carbon linker carrying a carboxylic group has been installed at the focal point of the dendron to distance the attachment point from the sterically hindered core.

  DOI：

  10.1021/ic060866r
• 作为产物：
  描述：

  4-pentynoic acid 2,2,2-trichloro-ethyl ester 、 癸硼烷 以 甲苯 为溶剂， 以46%的产率得到trichloroethyl 3-(1',2'-dicarbo-closo-dodecaborane-1'-yl)propanoate
  参考文献：
  名称：

  Polyester-Based Carborane-Containing Dendrons

  摘要：

  New carborane-containing dendrons based on a 2,2-bis(hydroxymethyl) propanoic acid scaffold have been prepared for applications in boron neutron capture therapy. A generation-2 carborane-containing dendron carrying 40 boron atoms was the highest generation synthetically available due to the steric crowding. The structure of this dendron has been simulated by molecular dynamics. A 10-carbon linker carrying a carboxylic group has been installed at the focal point of the dendron to distance the attachment point from the sterically hindered core.

  DOI：

  10.1021/ic060866r