| 81113-63-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 81113-63-5
• 化学式: C₁₀H₁₆Cl₂O₂
• 分子量: 239.142
• InChiKey: JYZIBFOCALFXON-UHFFFAOYSA-N

物化性质

• 沸点：
  315.1±27.0 °C(Predicted)
• 密度：
  1.135±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.94
• 重原子数：
  14.0
• 可旋转键数：
  9.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  34.14
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 、 三氟乙酸 、 sodium sulfite 作用下， 以 水 、 苯 为溶剂， 反应 96.0h， 生成
  参考文献：
  名称：

  Synthesis of a disulfonated derivative of cucurbit[7]uril and investigations of its ability to solubilise insoluble drugs

  摘要：

  Cucurbit[7]uril (CB[7]) is currently being investigated as a solubilising agent for insoluble drugs. We recently found that acyclic CB[n]-type receptors that bear sulfonate solubilising groups are well suited for this application. Herein, we report CB[7] derivative (1) that bears two sulfonate groups on its convex face that we hypothesised would be a superior solubilising excipient for insoluble drugs. Before using 1 for drug solubilisation experiments, we showed that 1 does not self-associate and that it retained its ability to bind to diammonium compounds as common guests for CB[7]-sized cavities. X-ray crystallography shows that 1 maintains the key structural features of CB[7] with only minor ellipsoidal deformations at the equator and carbonyl portals of 1. Unfortunately, the aqueous solubility of 1 (20mM) is slightly lower than CB[7] (20-30mM) which limits its potential as a solubilising excipient for insoluble drugs. We created phase-solubility diagrams for the solubilisation of three drugs (camptothecin, albendazole and cinnarizine) with two different containers (1 and CB[7]). CB[7] and 1 exhibit comparable solubilisation abilities (e.g. K-a and maximum solubility) towards camptothecin and albendazole but 1 is an inferior solubilising agent for cinnarizine because of the low solubility exhibited by the 1 root cinnarizine complex.

  DOI：

  10.1080/10610278.2014.940952
• 作为产物：
  描述：

  5-氯代戊酰氯 在 samarium diiodide 作用下， 以 四氢呋喃 为溶剂， 反应 0.13h， 以54%的产率得到
  参考文献：
  名称：

  An easy coupling of acid chlorides into α-diketones promoted by diiodosamarium

  摘要：

  DOI：

  10.1016/s0040-4039(01)82037-2