2,9-dioxo-1,4,7,10-tetraaza-4,7-cyclotetradecanediacetic acid | 93031-57-3

• 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: 2,9-dioxo-1,4,7,10-tetraaza-4,7-cyclotetradecanediacetic acid
• 英文别名: 2-[7-(Carboxymethyl)-2,9-dioxo-1,4,7,10-tetrazacyclotetradec-4-yl]acetic acid
• CAS: 93031-57-3
• 化学式: C₁₄H₂₄N₄O₆
• 分子量: 344.368
• InChiKey: OZNWFUROTNRGMD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -5.9
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  139
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  镍,[碳酸(2-)-κO]- 、 2,9-dioxo-1,4,7,10-tetraaza-4,7-cyclotetradecanediacetic acid 以 水 为溶剂， 生成 nickel(II) 2,9-dioxo-1,4,7,10-tetraaza-4,7-cyclotetradecanediacetate
  参考文献：
  名称：

  Electronic spectra and structures of Cu2+ and Ni2+ complexes with dioxotetraazacycloalkanediacetates and their diester derivatives

  摘要：

  Functionalized macrocyclic ligands, dioxotetraazacycloalkanediacetic acid with different ring sizes and their diester derivatives were synthesized, and their Cu2+ and Ni2+ chelates were characterized by electronic absorption spectra in solution. A single-crystal X-ray analysis of nickel(II) 2,9-dioxo-1,4,7, 10-tetraaza-4,7-cyclotetradecanediacete pentahydrate showed that the central metal ion had an octahedral coordination with two amine nitrogen atoms, two carboxylate oxygen atoms and an amide oxygen atom from a ligand molecule and an oxygen atom from a water molecule: the metal complex crystallized in the monoclinic space group P2(1)/n with a = 9.040(1), b = 13.539(1), c = 18.168(2) Angstrom, beta = 101.895(2)degrees and Z = 4. Electronic spectra showed that all the complexes studied had similar structures in acidic solutions, in alkaline solutions, some metal chelates had a distorted planar structure in which two deprotonated amide nitrogen atoms and two amine nitrogen atoms were coordinated to the central metal ion. The tendency of deprotonation of amide groups is dependent on the ring size of the ligand, the nature of the central metal inn and the ability of the pendant arm to coordinate with the central metal ion. (C) 1998 Elsevier Science S.A.

  DOI：

  10.1016/s0020-1693(97)05797-6
• 作为产物：
  描述：

  乙二胺四乙酸二酐 、 四亚甲基二胺 以21%的产率得到
  参考文献：
  名称：

  QIN, SHENGYING, ORG. CHEM., 1984, N 4, 290-292

  摘要：

  DOI：