Tert-butyl 2-[12-(3-tritylsulfanylpropoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate | 941688-88-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: Tert-butyl 2-[12-(3-tritylsulfanylpropoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
• 英文别名: tert-butyl 2-[12-(3-tritylsulfanylpropoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
• CAS: 941688-88-6
• 化学式: C₃₉H₄₈N₄O₃S
• 分子量: 652.901
• InChiKey: GWGOMUSZTWGQAU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  47
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Tert-butyl 2-[12-(3-tritylsulfanylpropoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate 在 盐酸 、 三乙胺 作用下， 以 四氢呋喃 、 乙醚 、 乙腈 为溶剂， 反应 3.0h， 生成 2-[3,9-Bis(carboxymethyl)-12-(3-sulfanylpropoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetic acid
  参考文献：
  名称：

  Synthesis of pyridine-based polyaminocarboxylic ligands bearing a thioalkyl anchor

  摘要：

  A bicyclic tetraazatriacetic chelating agent containing a thioalkyl pendant group was prepared. Four synthetic routes have been investigated via a Mitsunobu reaction from 2,4-[bishydroxymethyl]-3-hydroxy-pyridine 1. Deprotection of trityl thioether compound 5e led to ligand 6c in 22% overall yield from the starting 3-hydroxypyridine. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.03.024
• 作为产物：
  描述：

  3-tritylsulfanylpropanol 在 N-溴代丁二酰亚胺(NBS) 、 三丁基膦 、 偶氮二甲酸二异丙酯 、 potassium carbonate 、 caesium carbonate 、 三苯基膦 、 2-巯基乙醇 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 Tert-butyl 2-[12-(3-tritylsulfanylpropoxy)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]acetate
  参考文献：
  名称：

  Synthesis of pyridine-based polyaminocarboxylic ligands bearing a thioalkyl anchor

  摘要：

  A bicyclic tetraazatriacetic chelating agent containing a thioalkyl pendant group was prepared. Four synthetic routes have been investigated via a Mitsunobu reaction from 2,4-[bishydroxymethyl]-3-hydroxy-pyridine 1. Deprotection of trityl thioether compound 5e led to ligand 6c in 22% overall yield from the starting 3-hydroxypyridine. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2007.03.024

文献信息

• Synthesis of pyridine-based polyaminocarboxylic ligands bearing a thioalkyl anchor
  作者：Yi Lin、Alain Favre-Réguillon、Stéphane Pellet-Rostaing、Marc Lemaire

  DOI：10.1016/j.tetlet.2007.03.024

  日期：2007.5

  A bicyclic tetraazatriacetic chelating agent containing a thioalkyl pendant group was prepared. Four synthetic routes have been investigated via a Mitsunobu reaction from 2,4-[bishydroxymethyl]-3-hydroxy-pyridine 1. Deprotection of trityl thioether compound 5e led to ligand 6c in 22% overall yield from the starting 3-hydroxypyridine. (c) 2007 Elsevier Ltd. All rights reserved.