4-(2,3-dimethyl-1-phenylpyrazol-5-oneazo)-3-aminophenol | 50886-45-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(2,3-dimethyl-1-phenylpyrazol-5-oneazo)-3-aminophenol
• 英文别名: 4-[(4-Amino-2-hydroxyphenyl)diazenyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• CAS: 50886-45-8
• 化学式: C₁₇H₁₇N₅O₂
• 分子量: 323.354
• InChiKey: MGMIZWQEQKGKIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  94.5
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  4-(2,3-dimethyl-1-phenylpyrazol-5-oneazo)-3-aminophenol 、 chromium(III) acetate hydroxide 在 sodium carbonate 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  The Synthesis and Characterizations of Thermally-Stable Yellow Metal Complex Dyes for LCD Color Filters

  摘要：

  Eight kinds of yellow metal (III) complex azo dyes were synthesized using different diazo component, coupling component and metal ion. The effect on the thermal stability of the synthesized dyes by azo ligand with two different functional groups, alcohol and carboxylic acid, was studied. The characteristics of the synthesized dyes were examined by their absorption maxima, thermal stability by a thermogravimetric analysis (TGA), and the chromatic characteristics of the fabricated films were measured. It was also explained that the effect of functional groups on the thermal stability of the dyes as well as their chromaticity values.

  DOI：

  10.1080/15421406.2013.844883
• 作为产物：
  描述：

  4-氨基安替比林 、 3-氨基苯酚 在 盐酸 、 sodium nitrite 、 吡啶 作用下， 以 水 为溶剂， 生成 4-(2,3-dimethyl-1-phenylpyrazol-5-oneazo)-3-aminophenol
  参考文献：
  名称：

  偶氮配合物的几何结构，热性质和抗菌活性研究

  摘要：

  制备了一系列具有4-（2,3-二甲基-1-苯基吡唑-5-酮偶氮）-3-氨基苯酚配体（HL）的新型金属配合物，并通过元素分析，IR，UV-可见光谱，1 H对其进行了表征NMR光谱，质谱，X射线衍射分析，电导率测量和磁化率测量以及热分析。红外光谱表明，配位体（HL）与偶氮基团（N N）的氮原子，去质子化的酚羟基的氧原子和环外羰基氧原子形成5/6元的ONO供体位点配成一元三齿态。螯合结构。在11 H NMR光谱数据表明，在络合过程中酚质子也被置换。从磁学和光谱学研究中，很明显，这些络合物的几何结构是八面体的。理论上优化了配体（HL）及其金属配合物的分子结构，并计算了量子化学参数。配体（HL）和配合物（3）的XRD图谱是晶相和非晶相的混合物。活化热力学参数，如活化能（E一），焓（Δ ħ ⁎），熵（Δ小号⁎）和分解（Δ的吉布斯自由能变化ģ ⁎）是使用Coats–Redfern和Horowitz–Me

  DOI：

  10.1016/j.molliq.2016.02.026

文献信息

• Geometrical structure, molecular docking, potentiometric and thermodynamic studies of 3-aminophenol azodye and its metal complexes
  作者：A.Z. El-Sonbati、G.G. Mohamed、A.A. El-Bindary、W.M.I. Hassan、A.K. Elkholy

  DOI：10.1016/j.molliq.2015.06.010

  日期：2015.9

  The proton ligand dissociation constants of 4-(2,3-dimethyl-1-phenylpyrazol-5-one azo)-3-aminophenol (HL) and its metal stability constants with Mn(II), Co (II), Ni(II) and Cu(II) ions have been determined using potentiometric studies. The molecular structure of the ligand is optimized theoretically and the quantum chemical parameters are calculated. The proton ligand dissociation constants of HL and its metal stability constants with Mn(l1), Co(II), Ni(II) and Cu(II) have been determined potentiometrically. The potentiometric studies were carried out in 0.1 M KCl and 20% (by volume) DMF water mixture. At constant temperature the stability constants of the formed complexes decrease in the order of Cu(II) > Ni(II) > (II) > Mn(II). The effect of temperature was studied at 298,308 and 318 I< and the corresponding thermodynamic parameters (AG, AH and AS) were derived and discussed. The dissociation process is non-spontaneous, endothermic and entropically unfavorable. The formation of the metal complexes has been found to be spontaneous, endothermic and entropically favorable. Molecular docking was used to predict the binding between azodye ligand and the receptor of prostate cancer mutant 2q2k-Hormon and receptor of breast cancer mutant 3hb5-Oxidoreductase. (C) 2015 Elsevier B.V. All rights reserved.