1H-pyrimido[1,2-a][1,8]naphthyridine-4,10-dione | 850417-67-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 1H-pyrimido[1,2-a][1,8]naphthyridine-4,10-dione
• CAS: 850417-67-3
• 化学式: C₁₁H₇N₃O₂
• 分子量: 213.195
• InChiKey: UHNKNGRMMRJCOA-UHFFFAOYSA-N

物化性质

• 熔点：
  280 °C (decomp)(Solv: hexane (110-54-3))
• 沸点：
  416.5±55.0 °C(Predicted)
• 密度：
  1.53±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.54
• 重原子数：
  16.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  67.23
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1H-pyrimido[1,2-a][1,8]naphthyridine-4,10-dione 在 五氯化磷 、 三氯氧磷 作用下， 反应 18.0h， 以85%的产率得到4,5,6,8,9-pentachloropyrimido[1,2-a][1,8]naphthyridin-10-one
  参考文献：
  名称：

  4,5,6,8,9-Pentachloropyrimido[1,2-a][1,8]naphthyridin-10-one

  摘要：

  The title compound, C11H2Cl5N3O, crystallizes in the monoclinic system with two molecules in the asymmetric unit. The molecules are chemically identical but have different structural parameters. In the three-dimensional packing, the molecules are arranged in dimers that are connected by slipped pi-pi stacking, and these dimers are connected to one another through several C - H ... O and Cl ... Cl interactions.

  DOI：

  10.1107/s0108270104031713
• 作为产物：
  描述：

  2,6-二氨基吡啶 以 二苯醚 为溶剂， 反应 3.0h， 生成 1H-pyrimido[1,2-a][1,8]naphthyridine-4,10-dione
  参考文献：
  名称：

  4,5,6,8,9-Pentachloropyrimido[1,2-a][1,8]naphthyridin-10-one

  摘要：

  The title compound, C11H2Cl5N3O, crystallizes in the monoclinic system with two molecules in the asymmetric unit. The molecules are chemically identical but have different structural parameters. In the three-dimensional packing, the molecules are arranged in dimers that are connected by slipped pi-pi stacking, and these dimers are connected to one another through several C - H ... O and Cl ... Cl interactions.

  DOI：

  10.1107/s0108270104031713