6-(4,6-Di-pyridin-2-yl-pyrimidin-2-yl)-2,4-dimethyl-[1,2,4,5]tetrazinan-3-one | 719307-18-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 6-(4,6-Di-pyridin-2-yl-pyrimidin-2-yl)-2,4-dimethyl-[1,2,4,5]tetrazinan-3-one
• CAS: 719307-18-3
• 化学式: C₁₈H₁₈N₈O
• 分子量: 362.394
• InChiKey: GHHQWXPUQJBUQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  27.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  99.17
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  6-(4,6-Di-pyridin-2-yl-pyrimidin-2-yl)-2,4-dimethyl-[1,2,4,5]tetrazinan-3-one 在 盐酸 、 sodium periodate 作用下， 以 水 为溶剂， 反应 0.17h， 以95%的产率得到1,5-dimethyl-3-[4,6-di(pyridin-2-yl)pyrimidin-2-yl]-6-oxoverdazyl
  参考文献：
  名称：

  Synthesis of Multitopic Verdazyl Radical Ligands. Paramagnetic Supramolecular Synthons

  摘要：

  The syntheses of several verdazyl radical and diradicals containing pyridine-based multitopic coordination sites are described. These compounds were designed to be paramagnetic analogues of oligopyridine metallosupramolecular building blocks.

  DOI：

  10.1021/ol049746i
• 作为产物：
  描述：

  1,3-di-(2'-pyridyl)-2-propen-1-one 在 sodium hydroxide 、 selenium(IV) oxide 作用下， 以 1,4-二氧六环 、 甲醇 、 乙醇 、 水 为溶剂， 反应 117.0h， 生成 6-(4,6-Di-pyridin-2-yl-pyrimidin-2-yl)-2,4-dimethyl-[1,2,4,5]tetrazinan-3-one
  参考文献：
  名称：

  Synthesis of Multitopic Verdazyl Radical Ligands. Paramagnetic Supramolecular Synthons

  摘要：

  The syntheses of several verdazyl radical and diradicals containing pyridine-based multitopic coordination sites are described. These compounds were designed to be paramagnetic analogues of oligopyridine metallosupramolecular building blocks.

  DOI：

  10.1021/ol049746i

文献信息

• Synthesis, structure, and magnetism of a binuclear Co(II) complex of a potentially bis-tridentate verdazyl radical ligand
  作者：Martin T. Lemaire、Tosha M. Barclay、Laurence K. Thompson、Robin G. Hicks

  DOI：10.1016/j.ica.2005.09.060

  日期：2006.6

  The synthesis, structure, and magnetic properties of a dinuclear Co(II) complex of a tridentate verdazyl radical are presented. The reaction of a tetrazane containing a 4,6-bis(2-pyridyl)-pyrimid-2-yl substituent with cobalt chloride hexahydrate in aerated solution leads to in situ oxidation of the tetrazane to a verdazyl radical which is coordinated to Co(II) in a tridentate manner. The second tridentate coordination site of the verdazyl remains vacant. The crystal structure reveals the complex to be dimeric, with the cobalt ions linked by two bridging chlorides. The structure of CO2Cl2 core is highly asymmetric, with two short (2.3317 angstrom) and two long (2.744 angstrom) CO-Cl bonds. There are relatively short intermolecular contacts between coordinated verdazyl radicals in the solid state. Magnetic susceptibility data from 2 to 300 K suggest intramolecular ferromagnetic interactions, and modeling of the high-temperature data produced a best fit with J(Co-verdazyl) of +20 cm(-1). (c) 2005 Elsevier B.V. All rights reserved.