5-hydroxy-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-3-aminium 4-hydroxyphenolate | 1312698-68-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪类
• 英文名称: 5-hydroxy-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-3-aminium 4-hydroxyphenolate
• CAS: 1312698-68-2
• 化学式: C₆H₆O₂*C₉H₈N₄OS
• 分子量: 330.367
• InChiKey: KGHMFMHBEHADCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  23.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  125.12
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为产物：
  描述：

  2-oxo-4-(2-thienyl)butenoic acid 在 silica gel 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 0.78h， 生成 5-hydroxy-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-3-aminium 4-hydroxyphenolate
  参考文献：
  名称：

  Proton transfer complexes based on some π-acceptors having acidic protons with 3-amino-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one donor: Synthesis and spectroscopic characterizations

  摘要：

  Charge transfer complexes based on 3-amino-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one (ArNH2) organic basic donor and pi-acceptors having acidic protons such as picric acid (PiA), hydroquinone (Q(OH)(2)) and 3,5-dinitrobenzene (DNB) have been synthesized and spectroscopically studied. The -NH3+ ammonium ion was formed under the acid-base theory through proton transfer from an acidic to basic centers in all charge transfer complexes resulted. The values of formation constant (K-CT) and molar extinction coefficient (epsilon(CT)) which were estimated from the spectrophotometric studies have a dramatic effect for the charge transfer complexes with differentiation of pi-acceptors. For further studies the vibrational spectroscopy of the [(ArNH3+)(PiA(-))] (1), [(ArNH3+)(Q(OH)(2)(-))] (2) and [(ArNH3+)(DNB-)] (3) of (1:1) charge transfer complexes of (donor: acceptor) were characterized by elemental analysis, infrared spectra. Raman spectra, H-1 and (CNMR)-C-13 spectra. The experimental data of elemental analyses of the charge transfer complexes (1), (2) and (3) were in agreement with calculated data. The IR and Raman spectra of (1), (2) and (3) are indicated to the presence of bands around 3100 and 1600 cm(-1) distinguish to. The thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) techniques were performed to give knowledge about thermal stability behavior of the synthesized charge transfer complexes. The morphological features of start materials and charge transfer complexes were investigated using scanning electron microscopy (SEM) and optical microscopy. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.04.001