12-methyl-10-phenylpyridazino<3,4-e>isoquinolino<2,1-b>-as-triazinium-11-ide | 146746-10-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: 12-methyl-10-phenylpyridazino<3,4-e>isoquinolino<2,1-b>-as-triazinium-11-ide
• 英文别名: 12-methyl-10-phenylpyridazino[3,4-e]isoquinolino[2,1-b]-as-triazinium-11-ide；16-methyl-14-phenyl-11,16,18-triaza-10-azonia-15-azanidatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,8,10,12(17),13-octaene
• CAS: 146746-10-3
• 化学式: C₂₀H₁₅N₅
• 分子量: 325.373
• InChiKey: AMEWZVSACQCZKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  25.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  47.22
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  trimethyloxonium hexafluorophosphate 、 12-methyl-10-phenylpyridazino<3,4-e>isoquinolino<2,1-b>-as-triazinium-11-ide 以 二氯甲烷 为溶剂， 反应 24.0h， 以55%的产率得到8,12-dimethyl-10-phenylpyridazino<3,4-e>isoquinolino<2,1-b>-as-triazinium hexafluorophosphate
  参考文献：
  名称：

  Synthesis and ring transformation of novel tetracyclic fused as-triazines

  摘要：

  Eight new tetracyclic fused as-triazines (4 - 6, 8, 11 - 13, and 15) have been synthesized by conversion and subsequent ring transformation of 1,2-diaminoisoquinolinium (2) and -quinolinium salts (9) with 4-benzoyl-5-phenylfuran-2,3-dione (1). Selective alkylations of the new products revealed that these reactions are governed mainly by the electronic density of the lone pairs as well as by steric effects.

  DOI：

  10.1007/bf00808281
• 作为产物：
  描述：

  4-benzoyl-5-phenyl-furan-2,3-dione 在 盐酸 、 sodium hydroxide 、 高氯酸 、 PPA 作用下， 以 乙腈 为溶剂， 反应 7.0h， 生成 12-methyl-10-phenylpyridazino<3,4-e>isoquinolino<2,1-b>-as-triazinium-11-ide
  参考文献：
  名称：

  Synthesis and ring transformation of novel tetracyclic fused as-triazines

  摘要：

  Eight new tetracyclic fused as-triazines (4 - 6, 8, 11 - 13, and 15) have been synthesized by conversion and subsequent ring transformation of 1,2-diaminoisoquinolinium (2) and -quinolinium salts (9) with 4-benzoyl-5-phenylfuran-2,3-dione (1). Selective alkylations of the new products revealed that these reactions are governed mainly by the electronic density of the lone pairs as well as by steric effects.

  DOI：

  10.1007/bf00808281