(5-isopropyl-2-methoxy-5-methylimidazolidin-4-one)-(5-ethylnicotinate acid) | 1414868-55-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: (5-isopropyl-2-methoxy-5-methylimidazolidin-4-one)-(5-ethylnicotinate acid)
• 英文别名: Pmmi-ENA；10-Ethyl-2-methoxy-5-methyl-5-propan-2-yl-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4,7-dione
• CAS: 1414868-55-5
• 化学式: C₁₆H₂₁N₃O₃
• 分子量: 303.361
• InChiKey: CKFXPVZCKZEWID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  71.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (5-isopropyl-2-methoxy-5-methylimidazolidin-4-one)-(5-ethylnicotinate acid) 、 水 、 manganese(ll) chloride 以 乙醇 、 水 为溶剂， 反应 24.0h， 以65%的产率得到[Mn(5-ethylnicotinate acid(-H))₂(H₂O)_0.5]_n
  参考文献：
  名称：

  Synthesis, crystal structures and properties of two complexes constructed from in situ-generated new ligands

  摘要：

  Two coordination complexes [Mn(ENA)(2)(H2O)(0.5)](n) (1) and [Mn(EPDA)](n) (2) have been synthesized and characterized by elemental analysis, IR, UV, TGA, DSC, PXRD and single crystal X-ray diffraction (ENA = 5-ethylnicotinate acid, EPDA = 5-ethylpyridine-2,3-dicarboxylic acid). In initial studies, Pmmi-ENA was selected to construct supramolecular compounds with metal ions (Pmmi = 5-isopropyl-2-methoxy-5methylimidazolidin- 4-one group). However, the Pmmi group was unexpectedly removed to result in the formation of a new ligand ENA, which coordinated with Mn(II) ions to form a 3D framework 1. In order to further investigate this interesting reaction, the same experiment was carried out with the homologous Imoi-ENA instead of Pmmi-ENA (Imoi-ENA and Pmmi-ENA are the homologous imazethapyr). Interestingly, the Imoi group was also removed, however, two different ligands ENA and EPDA were generated (Imoi = 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro)-1H-imidazol-2-yl group). In addition, the photoluminescent properties of the two compounds were investigated in the solid state at room temperature. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.08.006