N1,N3,N5-tris(2-(2,3-dihydroxybenzylamino)ethyl)cyclohexane-1,3,5-tricarboxamide | 1385020-38-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: N1,N3,N5-tris(2-(2,3-dihydroxybenzylamino)ethyl)cyclohexane-1,3,5-tricarboxamide
• 英文别名: CYCOENCAT；n1,n3,n5-Tris(2-(2,3-dihydroxybenzylamino)ethyl)cyclohexane-1,3,5-tricarboxamide；1-N,3-N,5-N-tris[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]cyclohexane-1,3,5-tricarboxamide
• CAS: 1385020-38-1
• 化学式: C₃₆H₄₈N₆O₉
• 分子量: 708.812
• InChiKey: CJRJWFHNBDRQHA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  51
• 可旋转键数：
  18
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  245
• 氢给体数：
  12
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 甲醇 、 sodium tetrahydroborate 作用下， 反应 2.0h， 生成 N1,N3,N5-tris(2-(2,3-dihydroxybenzylamino)ethyl)cyclohexane-1,3,5-tricarboxamide
  参考文献：
  名称：

  Potentiometric and Spectrophotometric Studies on the Binding Ability of a Flexible Tripodal Catecholamine Ligand toward Iron(III)

  摘要：

  The tripodal catecholamine ligand N-1,N-3,N-5-tris (2-(2,3-dihydroxybenzylamino)ethyl)cyclohexane-1,3,5-tricarboxamide (CYCOENCAT, L) has been synthesized and characterized. The ligand was investigated as a chelator for Fe(III) in an aqueous medium of 0.1 M KCl at (25 +/- 1) degrees C by potentiometric and spectrophotometric methods. Six protonation constants for the ligand were determined and were used as input data to determine the stability constants of the metal complexes. The stability constants for the FeLH3, FeLH2, FeLH, and FeL complexes are reported. The ligand showed the potential to form a tris(catecholate) type complex with a pFe value of 24.76 at pH = 7.4.

  DOI：

  10.1021/je101338m