ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate | 743439-08-9

• 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: ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate
• 英文别名: EOTPE；Ethyl 1,2,3,6-tetrahydro-6-oxo-2-thioxo-4-pyrimidineacetate；ethyl 2-(4-oxo-2-sulfanylidene-1H-pyrimidin-6-yl)acetate
• CAS: 743439-08-9
• 化学式: C₈H₁₀N₂O₃S
• 分子量: 214.245
• InChiKey: FDCKKJJLFREMJF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  99.5
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  硫脲 、 1,3-丙酮二羧酸二乙酯 在 哌啶 作用下， 以 neat (no solvent) 为溶剂， 反应 0.08h， 生成 ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate
  参考文献：
  名称：

  Solvent-free synthesis and corrosion inhibition performance of Ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate on carbon steel in pickling acids: Experimental, quantum chemical and Monte Carlo simulation studies

  摘要：

  Ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate (EOTPE) was synthesized by a facile and cost-effective method. The structure confirmation of the synthesized EOTPE was performed by different spectroscopic methods. The corrosion inhibition action of EOTPE in pickling acids (1.0 N HCl and 1.0 N H2SO4) at different temperatures (30-60 degrees C) was tested by various surface and corrosion methods, including open circuit potential (E-OCP-t), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), Fourier-transform infrared spectroscopy (FTIR), Field emission scanning electron microscopy (FE-SEM) and energy-dispersive X-ray spectroscopy (EDX). The inhibition capacity of EOTPE was found to 92.1% and 97.0% in the case of H2SO4 and HCl, respectively at the optimum dose of 1 x 10(-3) M. The PDP method demonstrated that EOTPE compound acted as a mixed-type inhibitor in both studied acids. Moreover, adsorption of EOTPE inhibitor on the steel surface conforms to the model of Langmuir isotherm. Additionally, the thermodynamic parameters for the inhibitor adsorption were estimated and interpreted. FE-SEM/EDX and FTIR investigations confirmed the formation of a defensive film on the electrode surface. The findings obtained from the above methods are in good agreement and are fully supported by Monte Carlo (MC) simulations and density functional theory (DFT) calculations. (C) 2019 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molliq.2019.111800

文献信息

• Solvent-free synthesis and corrosion inhibition performance of Ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate on carbon steel in pickling acids: Experimental, quantum chemical and Monte Carlo simulation studies
  作者：Hany M.Abd El-Lateef、Zeinab A. Abdallah、Mohamed S.Mohamed Ahmed

  DOI：10.1016/j.molliq.2019.111800

  日期：2019.12

  Ethyl 2-(1,2,3,6-tetrahydro-6-oxo-2-thioxopyrimidin-4-yl)ethanoate (EOTPE) was synthesized by a facile and cost-effective method. The structure confirmation of the synthesized EOTPE was performed by different spectroscopic methods. The corrosion inhibition action of EOTPE in pickling acids (1.0 N HCl and 1.0 N H2SO4) at different temperatures (30-60 degrees C) was tested by various surface and corrosion methods, including open circuit potential (E-OCP-t), potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), Fourier-transform infrared spectroscopy (FTIR), Field emission scanning electron microscopy (FE-SEM) and energy-dispersive X-ray spectroscopy (EDX). The inhibition capacity of EOTPE was found to 92.1% and 97.0% in the case of H2SO4 and HCl, respectively at the optimum dose of 1 x 10(-3) M. The PDP method demonstrated that EOTPE compound acted as a mixed-type inhibitor in both studied acids. Moreover, adsorption of EOTPE inhibitor on the steel surface conforms to the model of Langmuir isotherm. Additionally, the thermodynamic parameters for the inhibitor adsorption were estimated and interpreted. FE-SEM/EDX and FTIR investigations confirmed the formation of a defensive film on the electrode surface. The findings obtained from the above methods are in good agreement and are fully supported by Monte Carlo (MC) simulations and density functional theory (DFT) calculations. (C) 2019 Elsevier B.V. All rights reserved.