4-[[2-[2-[2-[[2-(4-Carboxyanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoic acid | 192638-69-0

• 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: 4-[[2-[2-[2-[[2-(4-Carboxyanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoic acid
• CAS: 192638-69-0
• 化学式: C₂₈H₃₃N₅O₁₂
• 分子量: 631.596
• InChiKey: KMFVIXALCGCFFO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -6.9
• 重原子数：
  45
• 可旋转键数：
  20
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  254
• 氢给体数：
  7
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  4-[[2-[2-[2-[[2-(4-Carboxyanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoic acid 、 水 、 manganese(ll) chloride 在 NaOH 作用下， 以 甲醇 、 水 为溶剂， 以62%的产率得到
  参考文献：
  名称：

  Syntheses, crystal structures and properties of two Mn(II) complexes of DTPA-bisamide derivative

  摘要：

  Two new Mn(II) complexes of DTPA-bisamide derivative ligand (H5L), MnH3L center dot CH3OH center dot 2.5H(2)O (1) and [Mn2.5L(H2O)(8)] center dot 5.25H(2)O (2) were synthesized and structurally characterized. X-ray structure analyses showed that the two complexes have quite different structures. In complex 1, Mn(II) cation adopts a novel seven-coordinate distorted pentagonal bipyramid polyhedron, while in complex 2, four different Mn(II) coordination environments are observed and form a novel 1-D zigzag coordination chain. Complexes 1 and 2 construct the 2-D and 3-D supramolecular architectures through versatile hydrogen bond interactions, respectively. The relaxivity of the two complexes were also determined. The higher R, value of 2 means that it may be applied in magnetic resonance imaging contrast agents. (C) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2005.03.015
• 作为产物：
  描述：

  二乙烯三胺五醋酸 在 乙酸酐 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 4-[[2-[2-[2-[[2-(4-Carboxyanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]benzoic acid
  参考文献：
  名称：

  EDTA and DTPA modified ligands as sequestering agents for uranyl decorporation

  摘要：

  Synthesis of modified EDTA and DTPA ligands and determination of their binding affinities for the uranyl cation are described.Thanks to a screening method, based on a chromophoric complex displacement procedure, chelating properties were studied in aqueous media under various pH conditions for evaluation of their in vivo uranyl-removal efficacy. Each ligand showed a more or less pronounced affinity for uranium. Specific ligands based on EDTA or DTPA analogues containing sulfocatecholamide (CAMS) were found to exhibit a significant affinity towards uranyl ion in acidic, neutral or basic conditions. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.11.065

文献信息

• EDTA and DTPA modified ligands as sequestering agents for uranyl decorporation
  作者：Antoine Leydier、Yi Lin、Guilhem Arrachart、Raphaël Turgis、Delphine Lecerclé、Alain Favre-Reguillon、Frédéric Taran、Marc Lemaire、Stéphane Pellet-Rostaing

  DOI：10.1016/j.tet.2011.11.065

  日期：2012.1

  Synthesis of modified EDTA and DTPA ligands and determination of their binding affinities for the uranyl cation are described.Thanks to a screening method, based on a chromophoric complex displacement procedure, chelating properties were studied in aqueous media under various pH conditions for evaluation of their in vivo uranyl-removal efficacy. Each ligand showed a more or less pronounced affinity for uranium. Specific ligands based on EDTA or DTPA analogues containing sulfocatecholamide (CAMS) were found to exhibit a significant affinity towards uranyl ion in acidic, neutral or basic conditions. (C) 2011 Elsevier Ltd. All rights reserved.
• Syntheses, crystal structures and properties of two Mn(II) complexes of DTPA-bisamide derivative
  作者：Ying-Chun Liu、Shu-Lan Ma、Qian-Ling Guo、Jing Zhang、Miao-Qiong Xu、Wen-Xiang Zhu

  DOI：10.1016/j.inoche.2005.03.015

  日期：2005.6

  Two new Mn(II) complexes of DTPA-bisamide derivative ligand (H5L), MnH3L center dot CH3OH center dot 2.5H(2)O (1) and [Mn2.5L(H2O)(8)] center dot 5.25H(2)O (2) were synthesized and structurally characterized. X-ray structure analyses showed that the two complexes have quite different structures. In complex 1, Mn(II) cation adopts a novel seven-coordinate distorted pentagonal bipyramid polyhedron, while in complex 2, four different Mn(II) coordination environments are observed and form a novel 1-D zigzag coordination chain. Complexes 1 and 2 construct the 2-D and 3-D supramolecular architectures through versatile hydrogen bond interactions, respectively. The relaxivity of the two complexes were also determined. The higher R, value of 2 means that it may be applied in magnetic resonance imaging contrast agents. (C) 2005 Elsevier B.V. All rights reserved.