2,4-dimethyl-6-(benzimidazol-2-yl)-[1,2,4,5]-tetrazinan-3-one | 1611492-28-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2,4-dimethyl-6-(benzimidazol-2-yl)-[1,2,4,5]-tetrazinan-3-one
• 英文别名: 6-(1H-benzimidazol-2-yl)-2,4-dimethyl-1,2,4,5-tetrazinan-3-one
• CAS: 1611492-28-4
• 化学式: C₁₁H₁₄N₆O
• 分子量: 246.272
• InChiKey: KYWIPEMFPFPNEL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  76.3
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,4-dimethyl-6-(benzimidazol-2-yl)-[1,2,4,5]-tetrazinan-3-one 在 sodium periodate 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 以52%的产率得到1,5-dimethyl-3-(benzimidazol-6(5)-yl)-6-oxoverdazyl
  参考文献：
  名称：

  Magnetostructural effects of changing spin unit structure and molecular connectivity on 1H-benzimidazole functionalized radicals

  摘要：

  A single hydrogen bonding molecular assembly unit (benzimidazole = BIm) was used for solid state assembly of different types of radicals connected at different sites on the assembly unit. The effects of changing radical spin unit and molecular connectivity were tested by comparing tetramethylnitronyinitroxide (NN), dimethyloxoverdazyl (mV), and diisopropyloxoverdazyl (iV) spin units attached to BIm at either the 2-position or 5/6-position. The mV systems were not isolated with sufficient purity and stability for crystallographic or magnetic analysis, but chain-type hydrogen bonding was found in the crystal structures of all of the other, stable compounds. Close contacts are induced between radical groups in some cases by the hydrogen bonded chains, giving exchange behavior ranging from essentially isolated spin paramagnetism (BIm2iV) to antiferromagnetic interactions of (-)1-3 K. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.03.047
• 作为产物：
  描述：

  苯并咪唑-2-甲醛 、 2,4-dimethylcarbonohydrazide bis-hydrochloride 以 甲醇 为溶剂， 反应 48.0h， 以38%的产率得到2,4-dimethyl-6-(benzimidazol-2-yl)-[1,2,4,5]-tetrazinan-3-one
  参考文献：
  名称：

  Magnetostructural effects of changing spin unit structure and molecular connectivity on 1H-benzimidazole functionalized radicals

  摘要：

  A single hydrogen bonding molecular assembly unit (benzimidazole = BIm) was used for solid state assembly of different types of radicals connected at different sites on the assembly unit. The effects of changing radical spin unit and molecular connectivity were tested by comparing tetramethylnitronyinitroxide (NN), dimethyloxoverdazyl (mV), and diisopropyloxoverdazyl (iV) spin units attached to BIm at either the 2-position or 5/6-position. The mV systems were not isolated with sufficient purity and stability for crystallographic or magnetic analysis, but chain-type hydrogen bonding was found in the crystal structures of all of the other, stable compounds. Close contacts are induced between radical groups in some cases by the hydrogen bonded chains, giving exchange behavior ranging from essentially isolated spin paramagnetism (BIm2iV) to antiferromagnetic interactions of (-)1-3 K. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2014.03.047