PEG-TAM(o-phen-Me-3,2-HOPO)2(Bn)4 | 1297532-51-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: PEG-TAM(o-phen-Me-3,2-HOPO)2(Bn)4
• CAS: 1297532-51-4
• 化学式: C₇₈H₈₄N₆O₂₀
• 分子量: 1425.55
• InChiKey: YGNGVVSYUVKFCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.54
• 重原子数：
  104.0
• 可旋转键数：
  42.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  289.62
• 氢给体数：
  4.0
• 氢受体数：
  22.0

反应信息

• 作为反应物：
  描述：

  PEG-TAM(o-phen-Me-3,2-HOPO)2(Bn)4 在 盐酸 作用下， 以 水 、 溶剂黄146 为溶剂， 反应 240.0h， 以96%的产率得到PEG-TAM(o-phen-Me-3,2-HOPO)2
  参考文献：
  名称：

  Hexadentate Terephthalamide(bis-hydroxypyridinone) Ligands for Uranyl Chelation: Structural and Thermodynamic Consequences of Ligand Variation

  摘要：

  Several linear, hexa- and tetradentate ligands incorporating a combination of 2,3-dihydroxy-terephthalamide (TAM) and hydroxypyridinone-amide (HOPO) moieties have been developed as uranyl chelating agents. Crystallographic analysis of several {UO2[TAM(HOPO)(2)]}(2-) complexes revealed a variable and crowded coordination geometry about the uranyl center. The TAM moiety dominates the bonding in hexadenate complexes, with linker rigidity dictating the equality of equatorial U-O bonding. Hexadentate TAM-(HOPO)(2) ligands demonstrated slow binding kinetics with uranyl affinities on average 6 orders of magnitude greater than those of similarly linked bis-HOPO ligands. Study of tetradentate TAM(HOPO) ligands revealed that the high uranyl affinity stems primarily from the presence of the TAM moiety and only marginally from increased ligand denticity. Uranyl affinities of TAM(HOPO)(2) ligands were within experimental error, with TAM-(o-phen-1,2-HOPO)(2) exhibiting the most consistent uranyl affinity at variable pH.

  DOI：

  10.1021/ja201511u
• 作为产物：
  描述：

  2,3-Bis(phenylmethoxy)benzene-1,4-dicarbonyl chloride 、 C₂₈H₃₅N₃O₈ 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 PEG-TAM(o-phen-Me-3,2-HOPO)2(Bn)4
  参考文献：
  名称：

  Hexadentate Terephthalamide(bis-hydroxypyridinone) Ligands for Uranyl Chelation: Structural and Thermodynamic Consequences of Ligand Variation

  摘要：

  Several linear, hexa- and tetradentate ligands incorporating a combination of 2,3-dihydroxy-terephthalamide (TAM) and hydroxypyridinone-amide (HOPO) moieties have been developed as uranyl chelating agents. Crystallographic analysis of several {UO2[TAM(HOPO)(2)]}(2-) complexes revealed a variable and crowded coordination geometry about the uranyl center. The TAM moiety dominates the bonding in hexadenate complexes, with linker rigidity dictating the equality of equatorial U-O bonding. Hexadentate TAM-(HOPO)(2) ligands demonstrated slow binding kinetics with uranyl affinities on average 6 orders of magnitude greater than those of similarly linked bis-HOPO ligands. Study of tetradentate TAM(HOPO) ligands revealed that the high uranyl affinity stems primarily from the presence of the TAM moiety and only marginally from increased ligand denticity. Uranyl affinities of TAM(HOPO)(2) ligands were within experimental error, with TAM-(o-phen-1,2-HOPO)(2) exhibiting the most consistent uranyl affinity at variable pH.

  DOI：

  10.1021/ja201511u