6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,13,16-tetraacetic acid | 141585-32-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,13,16-tetraacetic acid
• 英文别名: 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosane-1,4,7,10-tetraacetic acid；1,4,7,10,13,16,19,22-Octaazacyclotetracosane-1,4,13,16-tetraaceticacid, 6,11,18,23-tetraoxo-；2-[10,13,22-tris(carboxymethyl)-3,8,15,20-tetraoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-1-yl]acetic acid
• CAS: 141585-32-2
• 化学式: C₂₄H₄₀N₈O₁₂
• 分子量: 632.628
• InChiKey: HQOPDJXBXQOKQF-UHFFFAOYSA-N

物化性质

• 沸点：
  1145.9±65.0 °C(Predicted)
• 密度：
  1.293±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -13.2
• 重原子数：
  44
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  279
• 氢给体数：
  8
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  cobalt(II) carbonate 、 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,13,16-tetraacetic acid 在 H₂O 作用下， 以 水 为溶剂， 生成
  参考文献：
  名称：

  Capped trigonal prism coordination geometry in a cobalt(II) chelate with a 24-membered macrocyclic ligand in which two ethylenediaminetetraacetato and two ethylenediamine groups are linked by amide bonds

  摘要：

  An X-ray crystal analysis was carried out on the cobalt(II) compound of a 24-membered macrocyclic ligand with four pendant acetato groups, Co2(C24H36N8O12) . 8H2O: the ligand molecule was prepared by a condensation reaction between ethylenediaminetetraacetic dianhydride and ethylenediamine. The cobalt(II) compound crystallized in the hexagonal space group P6(2) (or P6(4)) with a=17.957(1), c=10.274(1) angstrom and Z=3. Each ligand molecule is coordinated to two cobalt ions, which are crystallographically equivalent to each other. Each metal ion has six well-defined coordination bonds with two oxygen atoms from carboxylato groups (Co-O=2.062 and 2.177 angstrom an oxygen atom from an amide group (Co-O=2.101 angstrom), two amine nitrogen atoms (Co-N=2.229 and 2.300 angstrom) and an oxygen atom from a water molecule (Co-O=2.058 angstrom). These six Co-X bonds form a quasi-trigonal prism around the Co atom. When an additional amide oxygen atom located at a distance of 2.720 angstrom from the Co atom is included in the coordination sphere, the coordination geometry is described as a capped trigonal prism. This less common coordination geometry is due to the inflexibility of the ligand molecule. A weak d-d band was observed at 515 nm in aqueous solution.

  DOI：

  10.1016/s0020-1693(00)84977-4
• 作为产物：
  描述：

  N,N'-1,2-ethanediylglycine-bis(N-carboxymethyl)-1,1'-diethyl ester 在 三乙胺 作用下， 以 水 为溶剂， 反应 72.0h， 生成 6,11,18,23-tetraoxo-1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,13,16-tetraacetic acid
  参考文献：
  名称：

  Lohse, Jesper; Wernberg, Ole, Acta Chemica Scandinavica, 1995, vol. 49, # 10, p. 768 - 770

  摘要：

  DOI：

文献信息

• Synthesis of Dicarboxymethyl Tetraazacyclododecane Derivatives for Polycondensation
  作者：V. Montembault、H. Mouaziz、V. Blondeau、R. Touchard、J.-C. Soutif、J.-C. Brosse

  DOI：10.1080/00397919908085901

  日期：1999.12.1

  Three different routes to synthesize selectively protected tetraaza macrocycles bifunctionalized with carboxymethyl acid groups have been developed in order to obtain monomers for polycondensation. The first way has been carried out from cyclen, whose synthesis has been improved, requires 6 steps. The second way allowed to obtain the bifunctional protected macrocycle from ethylenediamine and diethyl iminodiacetate in 2 steps. The last way has consisted in synthesizing directly a monomer by cyclization from ethylenediaminetetraacetic acid bisanhydride and ethylenediamine.
• Inoue, Michiko B.; Villegas, Carmen A.; Asano, Koichi, Inorganic Chemistry, 1992, vol. 31, # 12, p. 2480 - 2483
  作者：Inoue, Michiko B.、Villegas, Carmen A.、Asano, Koichi、Nakamura, Masanobu、Inoue, Motomichi、Fernando, Quintus

  DOI：——

  日期：——
• Lohse, Jesper; Wernberg, Ole, Acta Chemica Scandinavica, 1995, vol. 49, # 10, p. 768 - 770
  作者：Lohse, Jesper、Wernberg, Ole

  DOI：——

  日期：——
• Capped trigonal prism coordination geometry in a cobalt(II) chelate with a 24-membered macrocyclic ligand in which two ethylenediaminetetraacetato and two ethylenediamine groups are linked by amide bonds
  作者：Michiko B. Inoue、Motomichi Inoue、Quintus Fernando

  DOI：10.1016/s0020-1693(00)84977-4

  日期：1993.7

  An X-ray crystal analysis was carried out on the cobalt(II) compound of a 24-membered macrocyclic ligand with four pendant acetato groups, Co2(C24H36N8O12) . 8H2O: the ligand molecule was prepared by a condensation reaction between ethylenediaminetetraacetic dianhydride and ethylenediamine. The cobalt(II) compound crystallized in the hexagonal space group P6(2) (or P6(4)) with a=17.957(1), c=10.274(1) angstrom and Z=3. Each ligand molecule is coordinated to two cobalt ions, which are crystallographically equivalent to each other. Each metal ion has six well-defined coordination bonds with two oxygen atoms from carboxylato groups (Co-O=2.062 and 2.177 angstrom an oxygen atom from an amide group (Co-O=2.101 angstrom), two amine nitrogen atoms (Co-N=2.229 and 2.300 angstrom) and an oxygen atom from a water molecule (Co-O=2.058 angstrom). These six Co-X bonds form a quasi-trigonal prism around the Co atom. When an additional amide oxygen atom located at a distance of 2.720 angstrom from the Co atom is included in the coordination sphere, the coordination geometry is described as a capped trigonal prism. This less common coordination geometry is due to the inflexibility of the ligand molecule. A weak d-d band was observed at 515 nm in aqueous solution.