6-[(S)-2-((S)-2-hydroxypropanoyloxy)propanoate]hexanoic benzyl ester | 1396314-81-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 6-[(S)-2-((S)-2-hydroxypropanoyloxy)propanoate]hexanoic benzyl ester
• CAS: 1396314-81-0
• 化学式: C₁₉H₂₆O₇
• 分子量: 366.411
• InChiKey: LGUHANAAIWLHOY-GJZGRUSLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.15
• 重原子数：
  26.0
• 可旋转键数：
  11.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  99.13
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  6-[(S)-2-((S)-2-(tertbutyldimethylsilyloxy)propanoyloxy)propanoate] hexanoic acid 、 6-[(S)-2-((S)-2-hydroxypropanoyloxy)propanoate]hexanoic benzyl ester 在 4-二甲氨基吡啶 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 以50%的产率得到benzyl 6-[(2S)-2-[(2S)-2-[6-[(2S)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]oxypropanoyl]oxyhexanoyloxy]propanoyl]oxypropanoyl]oxyhexanoate
  参考文献：
  名称：

  Synthesis and characterization of well-defined l-lactic acid-caprolactone co-oligomers and their rhenium (I) and technetium(I) conjugates

  摘要：

  Staring from L-lactide and epsilon-caprolactone, the corresponding lactic-caprolactone cooligomer with hydroxyl and carboxylic acid groups were synthesized. These oligomers were connected with chelating groups through a long chain tether, ready for transition metal binding. Coordination of organometallic rhenium(I) and technetium(I) complexes generated the conjugates in high yield and short time, satisfying the requirements for short-lived radiopharmaceuticals in clinical applications. A reasonable pharmacophore model has been established to guide the design of well-defined lactic acid oligomer for nuclear medicine. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2012.06.001
• 作为产物：
  描述：

  L-丙交酯 在 咪唑 、 4-二甲氨基吡啶 、 camphor-10-sulfonic acid 、 10% Pd/C 、 四丁基氟化铵 、 氢气 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 10.0h， 生成 6-[(S)-2-((S)-2-hydroxypropanoyloxy)propanoate]hexanoic benzyl ester
  参考文献：
  名称：

  Synthesis and characterization of well-defined l-lactic acid-caprolactone co-oligomers and their rhenium (I) and technetium(I) conjugates

  摘要：

  Staring from L-lactide and epsilon-caprolactone, the corresponding lactic-caprolactone cooligomer with hydroxyl and carboxylic acid groups were synthesized. These oligomers were connected with chelating groups through a long chain tether, ready for transition metal binding. Coordination of organometallic rhenium(I) and technetium(I) complexes generated the conjugates in high yield and short time, satisfying the requirements for short-lived radiopharmaceuticals in clinical applications. A reasonable pharmacophore model has been established to guide the design of well-defined lactic acid oligomer for nuclear medicine. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2012.06.001