1,3-dimethyl-5-(2-carboxyphenylazo)barbituric acid | 146443-50-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 1,3-dimethyl-5-(2-carboxyphenylazo)barbituric acid
• 英文别名: 5-[(2-Carboxyphenyl)azo]-1,3-dimethylbarbituric acid；2-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]benzoic acid
• CAS: 146443-50-7
• 化学式: C₁₃H₁₂N₄O₅
• 分子量: 304.262
• InChiKey: GTUVFQJWTQMNCL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  120
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  copper(II) nitrate trihydrate 、 1,3-dimethyl-5-(2-carboxyphenylazo)barbituric acid 以 水 、 丙酮 为溶剂， 生成 {Cu((N(CH3))2C4(O)(O)2NNC6H4COO)(2,2'-dipyridylamine)}
  参考文献：
  名称：

  The preparation, spectroscopic study and crystal structures of two copper(II) complexes of closely related carboxyphenylazopyrimidine ligands, involving distorted square-pyramidal CuN4O and CuN3O2 chromophores

  摘要：

  The preparation, spectroscopic properties and crystal structures of two isostructural complexes [Cu(L(1))(dpa)] (l) [H(2)L(1)-6-amino-1,3-dimethyl-5(2'-carboxyphenyl)azo- uracil, dpa-2,2'-dipyridylamine] and [Cu(L(2))(dpa)] (2) [H(2)L(2) is 1,3-dimethyl-5(2'-carboxyphenylk)azobarbituric acid] are reported. The H(2)L ligands act in a double-deprotonated tridentate mode giving rise to CuN4O and CuN3O2 chromophores with distorted square-pyramidal geometry. The EPR spectra of 1 and 2 show that the replacement of the 6-amino group in the former by a hydroxyl group in the latter increases g parallel to and decreases A(\) values, clearly indicating that the in-plane ligand field strength of L(1) is greater than that of L(2) in 2.

  DOI：

  10.1016/s0277-5387(00)86592-4