2-acetyl-1-methylimidazole oxime | 945122-94-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-acetyl-1-methylimidazole oxime
• 英文别名: 1-(1- methyl-1H-imidazol-2-yl)ethanone oxime；N-[1-(1-methylimidazol-2-yl)ethylidene]hydroxylamine
• CAS: 945122-94-1
• 化学式: C₆H₉N₃O
• mdl: MFCD00994691
• 分子量: 139.157
• InChiKey: JBCXLJLZKOTBAY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  50.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-acetyl-1-methylimidazole oxime 在 水 、 sodium acetate 、 三乙胺 、 copper dichloride 、 锌 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 4.5h， 生成 dimethyl 2-methyl-2,5-bis(1-methyl-1H-imidazol-2-yl)-2H-pyrrole-3,4-dicarboxylate
  参考文献：
  名称：

  Copper-Mediated Oxidative Cyclization of Heterocyclically Substituted Aldimines

  摘要：

  Copper-mediated cascade reactions were performed with heterocyclically substituted aldimines. These oxidative heterocyclizations include sequences of oxidations and cycloadditions or nucleophilic additions which take place in the coordination sphere of copper ions. When two heterocyclically substituted aldimines were reacted in the presence of copper (II) salts under air, pyridine derivatives were produced. In one case a 1,4-diazatricyclo-[3.2.1.0(2,7)]oct-3-ene was also formed. The basic structure of this new tetracyclic compound contains five new chirale carbon atoms. This cage-like structure has been revealed by X-ray crystallography. The synthesis of 2H-pyrroles by copper-assisted conversions of the aldimines with dimethylacetylene carboxylate or quinones was also described.

  DOI：

  10.3987/com-10-11966
• 作为产物：
  描述：

  1-(1-甲基-1H-咪唑-2-基)乙酮 在 盐酸羟胺 、 sodium acetate 作用下， 以 水 为溶剂， 反应 2.0h， 生成 2-acetyl-1-methylimidazole oxime
  参考文献：
  名称：

  Copper-Mediated Oxidative Cyclization of Heterocyclically Substituted Aldimines

  摘要：

  Copper-mediated cascade reactions were performed with heterocyclically substituted aldimines. These oxidative heterocyclizations include sequences of oxidations and cycloadditions or nucleophilic additions which take place in the coordination sphere of copper ions. When two heterocyclically substituted aldimines were reacted in the presence of copper (II) salts under air, pyridine derivatives were produced. In one case a 1,4-diazatricyclo-[3.2.1.0(2,7)]oct-3-ene was also formed. The basic structure of this new tetracyclic compound contains five new chirale carbon atoms. This cage-like structure has been revealed by X-ray crystallography. The synthesis of 2H-pyrroles by copper-assisted conversions of the aldimines with dimethylacetylene carboxylate or quinones was also described.

  DOI：

  10.3987/com-10-11966

文献信息

• First Iron(II) Clathrochelate with a Temperature-Induced Spin Crossover to an Elusive High-Spin State
  作者：Gleb Denisov、Valentin V. Novikov、Svetlana A. Belova、Alexander Belov、Elizaveta Melnikova、Rinat Aysin、Yan Z. Voloshin、Yulia V. Nelyubina

  DOI：10.1021/acs.cgd.1c00464

  日期：2021.8.4

  first (pseudo)clathrochelate of iron(II) to undergo a temperature-induced spin crossover (SCO) to an elusive high-spin state “trapped” in one of its solvatomorphs. An SCO-inducing ability of the resulting extended-tripodal (cage) ligand in an otherwise SCO-inactive type of iron(II) complexes arises from its molecular design that adapts to the metal ion in the two spin states by experiencing a massive

  在这里，我们报告了铁（II）的第一个（伪）笼形螯合物经过温度诱导的自旋交叉（SCO）到难以捉摸的高自旋状态，“捕获”在其溶剂型中。在 SCO 非活性类型的铁 (II) 配合物中，所得扩展三足（笼）配体的 SCO 诱导能力源于其分子设计，该设计通过经历巨大的三角扭曲来适应两种自旋态的金属离子失真。结合该配体进一步官能化以产生一系列具有可调 SCO 行为的铁（II）（伪）笼形螯合物的适应性，它为这种独特的三角-棱柱配合物类很快成为有效的可切换组分开辟了可能性分子电子学和自旋电子学。
• A Trigonal Prismatic Cobalt(II) Complex as a Single Molecule Magnet with a Reduced Contribution from Quantum Tunneling
  作者：Alexander A. Pavlov、Dmitry Y. Aleshin、Svetlana A. Savkina、Alexander S. Belov、Nikolay N. Efimov、Joscha Nehrkorn、Mykhaylo Ozerov、Yan Z. Voloshin、Yulia V. Nelyubina、Valentin V. Novikov

  DOI：10.1002/cphc.201900219

  日期：2019.4.16

  behaves as a single molecule magnet. The obtained zero‐field splitting, which is also directly accessed by THz‐EPR spectroscopy (−102.5 cm−1), results in a large magnetization reversal barrier U of 205 cm−1. Its effective value, however, is much lower (101 cm−1), even though there is practically no contribution from quantum tunneling to magnetization relaxation.

  在这里，我们报告了一种新的三角棱柱钴（II）配合物，其表现为单分子磁体。将所得到的零场分裂，其也直接访问的THz-EPR光谱（-102.5厘米-1），导致大的磁化反转屏障Ù 205厘米-1。然而，即使实际上从量子隧穿到磁化弛豫没有贡献，其有效值也低得多（101 cm -1）。
• Alkyl Chains Modulated Magnetization Dynamics of Mononuclear Trigonal Prismatic Co^II Complexes
  作者：Mengmeng Wang、Zongsu Han、Xiaoshuang Gou、Wei Shi、Yi‐Quan Zhang、Peng Cheng

  DOI：10.1002/chem.202301693

  日期：2023.10.18

  Modifying alkyl chains with different lengths at the end of the CoII-SMM with a rigid D3h coordination geometry influence its magnetization dynamics. Magneto-structural correlation study reveals that the various deviations of coordination symmetry of CoII ion, diverse crystal packings and possible different vibration modes of substituents caused by modifying alkyl chains are the key factors affecting

  用刚性D 3h配位几何结构修饰 Co II -SMM末端不同长度的烷基链会影响其磁化动力学。磁结构关联研究表明，Co II离子配位对称性的各种偏差、不同的晶体堆积以及烷基链修饰引起的取代基可能不同的振动模式是影响磁化动力学的关键因素。
• Spin Transition of the Iron(II) Clathrochelate in the Photopolymer Composition for 3D Printing from Optical Spectroscopy Data
  作者：A. I. Cherevko、R. R. Aisin、A. S. Belov、S. A. Belova、Yu. V. Nelyubina

  DOI：10.1134/s1070328422110033

  日期：2022.11

  Abstract The spin state of the previously described iron(II) clathrochelate in two photopolymer compositions for 3D printing is studied for the first time by ultraviolet−visible (UV−Vis) spectroscopy. The photopolymer compositions are shown to favor the temperature-induced spin transition that becomes sharper than that in solutions or in crystalline films of this complex. A possibility of preparing

  摘要 首次通过紫外-可见 (UV-Vis) 光谱研究了用于 3D 打印的两种光聚合物组合物中先前描述的铁 (II) 笼形螯合物的自旋状态。光聚合物组合物显示出有利于温度诱导的自旋转变，这种转变比在溶液中或在这种复合物的结晶膜中变得更尖锐。使用光聚合物 3D 打印从含有具有自旋跃迁的化合物的组合物中制备复杂形状和内部几何形状的物体的可能性为它们在软机器人设备中的应用提供了广阔的前景，例如，作为致动器。