methyl 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylate

• 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: methyl 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylate
• 英文别名: Methyl 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylate
• 化学式: C₈H₁₁N₃O₄
• 分子量: 213.193
• InChiKey: JYGSUFZEBBZSDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  83.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylate 在 lithium hydroxide 、 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 24.0h， 以62%的产率得到1-(carboxymethyl)-1H-1,2,4-triazole-3-carboxylic acid
  参考文献：
  名称：

  Syntheses, structures, luminescent properties and antibacterial activities of seven polymers based on an asymmetric triazole dicarboxylate ligand

  摘要：

  By controlling different reaction conditions in hydrothermal process, seven metal salts react with 1-(carboxymethyl)-1H-1,2,4-triazole-3-carboxylic acid (H(2)cta), which result in seven new polymers, namely, [Cd(cta)(H2O)](n) (1), [La(cta)(OH)](n) (2), {[Pb(cta)]center dot H2O}(n) (3), [Sr(cta)(H2O)(2)](n) (4), {[Zn-2(cta)(2)(H2SO4)]center dot 2CH(3)CH(2)OH}(n) (5), [Mn(cta)(H2O)(2)](n) (6), [Ba(cta)(H2O)(3)](n) (7). Their structures have been determined by single-crystal X-ray diffraction analysis and characterized by elemental analysis, IR spectroscopy. Polymers 12 are isostructural and topological analysis revealed that 14 can be described as a sra topology with Schlafli symbol of (4(2).6(3).8). 5 possesses two-dimensional bilayer network with a total potential solvent accessible volume of 27.1%. 6 exhibits a 2D framework sql topology with Schlafli symbol of (4(4).6(2)). 7 crystallizes in the triclinic crystal system of P-1 space group and can be considered as a (3,8)-connected tfz-d topology with the point symbol of (4(3))(2)(4(6).6(18).8(4)). The luminescent properties (15, 7) are performed in the solid state. Remarkably, 3 exhibits strong fluorescent emission in the solid state at room temperature, which be attributed to the corresponding structure factors. In addition, the microbiological properties of 17 were also studied. Compared with six clinical drugs, 3 and 5 showed pretty good antibacterial activities. The higher activities of 3 and 5 may be due to the chelation effect or to the influence of the metal ion on the normal cell process. Solid state thermal analyses of some polymers indicate the formation of the metal oxide as an end product. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2017.11.006
• 作为产物：
  描述：

  氯乙酸乙酯 、 1,2,4-三氮唑-3-羧酸甲酯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以89%的产率得到methyl 1-(2-ethoxy-2-oxoethyl)-1,2,4-triazole-3-carboxylate
  参考文献：
  名称：

  Syntheses, structures, luminescent properties and antibacterial activities of seven polymers based on an asymmetric triazole dicarboxylate ligand

  摘要：

  By controlling different reaction conditions in hydrothermal process, seven metal salts react with 1-(carboxymethyl)-1H-1,2,4-triazole-3-carboxylic acid (H(2)cta), which result in seven new polymers, namely, [Cd(cta)(H2O)](n) (1), [La(cta)(OH)](n) (2), {[Pb(cta)]center dot H2O}(n) (3), [Sr(cta)(H2O)(2)](n) (4), {[Zn-2(cta)(2)(H2SO4)]center dot 2CH(3)CH(2)OH}(n) (5), [Mn(cta)(H2O)(2)](n) (6), [Ba(cta)(H2O)(3)](n) (7). Their structures have been determined by single-crystal X-ray diffraction analysis and characterized by elemental analysis, IR spectroscopy. Polymers 12 are isostructural and topological analysis revealed that 14 can be described as a sra topology with Schlafli symbol of (4(2).6(3).8). 5 possesses two-dimensional bilayer network with a total potential solvent accessible volume of 27.1%. 6 exhibits a 2D framework sql topology with Schlafli symbol of (4(4).6(2)). 7 crystallizes in the triclinic crystal system of P-1 space group and can be considered as a (3,8)-connected tfz-d topology with the point symbol of (4(3))(2)(4(6).6(18).8(4)). The luminescent properties (15, 7) are performed in the solid state. Remarkably, 3 exhibits strong fluorescent emission in the solid state at room temperature, which be attributed to the corresponding structure factors. In addition, the microbiological properties of 17 were also studied. Compared with six clinical drugs, 3 and 5 showed pretty good antibacterial activities. The higher activities of 3 and 5 may be due to the chelation effect or to the influence of the metal ion on the normal cell process. Solid state thermal analyses of some polymers indicate the formation of the metal oxide as an end product. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2017.11.006

文献信息

• Syntheses, structures, luminescent properties and antibacterial activities of seven polymers based on an asymmetric triazole dicarboxylate ligand
  作者：Yaping Hao、Caipeng Yue、Beining Jin、Yali Lv、Qinke Zhang、Jinpeng Li、Zhongyi Liu、Hongwei Hou

  DOI：10.1016/j.poly.2017.11.006

  日期：2018.1

  By controlling different reaction conditions in hydrothermal process, seven metal salts react with 1-(carboxymethyl)-1H-1,2,4-triazole-3-carboxylic acid (H(2)cta), which result in seven new polymers, namely, [Cd(cta)(H2O)](n) (1), [La(cta)(OH)](n) (2), [Pb(cta)]center dot H2O}(n) (3), [Sr(cta)(H2O)(2)](n) (4), [Zn-2(cta)(2)(H2SO4)]center dot 2CH(3)CH(2)OH}(n) (5), [Mn(cta)(H2O)(2)](n) (6), [Ba(cta)(H2O)(3)](n) (7). Their structures have been determined by single-crystal X-ray diffraction analysis and characterized by elemental analysis, IR spectroscopy. Polymers 12 are isostructural and topological analysis revealed that 14 can be described as a sra topology with Schlafli symbol of (4(2).6(3).8). 5 possesses two-dimensional bilayer network with a total potential solvent accessible volume of 27.1%. 6 exhibits a 2D framework sql topology with Schlafli symbol of (4(4).6(2)). 7 crystallizes in the triclinic crystal system of P-1 space group and can be considered as a (3,8)-connected tfz-d topology with the point symbol of (4(3))(2)(4(6).6(18).8(4)). The luminescent properties (15, 7) are performed in the solid state. Remarkably, 3 exhibits strong fluorescent emission in the solid state at room temperature, which be attributed to the corresponding structure factors. In addition, the microbiological properties of 17 were also studied. Compared with six clinical drugs, 3 and 5 showed pretty good antibacterial activities. The higher activities of 3 and 5 may be due to the chelation effect or to the influence of the metal ion on the normal cell process. Solid state thermal analyses of some polymers indicate the formation of the metal oxide as an end product. (C) 2017 Elsevier Ltd. All rights reserved.