2-Hydroxy-5-iodo-3-isopropyl-6-methyl-benzoic acid | 142350-19-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-Hydroxy-5-iodo-3-isopropyl-6-methyl-benzoic acid
• 英文别名: 2-Hydroxy-5-iodo-6-methyl-3-propan-2-ylbenzoic acid；2-hydroxy-5-iodo-6-methyl-3-propan-2-ylbenzoic acid
• CAS: 142350-19-4
• 化学式: C₁₁H₁₃IO₃
• 分子量: 320.127
• InChiKey: XHAMZULILDMWBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-Hydroxy-5-iodo-3-isopropyl-6-methyl-benzoic acid 在 三氯氧磷 作用下， 反应 2.0h， 以45%的产率得到
  参考文献：
  名称：

  Halogenated analogs of tri-O-thymotide (TOT) and tri-3-(2-butyl)-6-methylsalicylide (TSBS): synthesis and clathration studies.

  摘要：

  Halogenated trisalicylide derivatives 1-6, representing three-fold symmetric C3 "homo trimers" as well as dissymmetric C1 "mixed trimers" have been synthesized. Clathration studies indicate that these halogenated TOT analogs do not form clathrates. Reductive removal of the halogen was demonstrated for analog 2, providing a new entry to TOT-based host molecules.

  DOI：

  10.1016/s0040-4039(00)78886-1
• 作为产物：
  描述：

  2-羟基-3-异丙基-6-甲基苯甲酸 在 N-碘代丁二酰亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 15.0h， 以73%的产率得到2-Hydroxy-5-iodo-3-isopropyl-6-methyl-benzoic acid
  参考文献：
  名称：

  Halogenated analogs of tri-O-thymotide (TOT) and tri-3-(2-butyl)-6-methylsalicylide (TSBS): synthesis and clathration studies.

  摘要：

  Halogenated trisalicylide derivatives 1-6, representing three-fold symmetric C3 "homo trimers" as well as dissymmetric C1 "mixed trimers" have been synthesized. Clathration studies indicate that these halogenated TOT analogs do not form clathrates. Reductive removal of the halogen was demonstrated for analog 2, providing a new entry to TOT-based host molecules.

  DOI：

  10.1016/s0040-4039(00)78886-1

文献信息

• Halogenated analogs of tri-O-thymotide (TOT) and tri-3-(2-butyl)-6-methylsalicylide (TSBS): synthesis and clathration studies.
  作者：Jallal M. Gnaim、Philip M. Keehn、Bernard S. Green

  DOI：10.1016/s0040-4039(00)78886-1

  日期：1992.5

  Halogenated trisalicylide derivatives 1-6, representing three-fold symmetric C3 "homo trimers" as well as dissymmetric C1 "mixed trimers" have been synthesized. Clathration studies indicate that these halogenated TOT analogs do not form clathrates. Reductive removal of the halogen was demonstrated for analog 2, providing a new entry to TOT-based host molecules.