Ethyl 2-methylperimidine-1-acetate | 20957-09-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类 - 二氮杂萘
• 英文名称: Ethyl 2-methylperimidine-1-acetate
• 英文别名: Ethyl-<2-methyl-perimidinyl-(1)>-acetat；(2-methyl-perimidin-1-yl)-acetic acid ethyl ester；Ethyl 2-(2-methylperimidin-1-yl)acetate
• CAS: 20957-09-9
• 化学式: C₁₆H₁₆N₂O₂
• 分子量: 268.315
• InChiKey: ULVVOEFPYIITMO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  41.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Ethyl 2-methylperimidine-1-acetate 在 sodium acetate 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 15.0h， 生成 8-<(Ethoxycarbonyl)methyl>acenaphtho<1',2'-5,6>pyridazino<2,3-a>perimidin-15-ium mesitylenesulfonate
  参考文献：
  名称：

  Synthesis of Fused Perimidinium Derivatives and Investigation of Their Structure by ab Initio Calculations

  摘要：

  A series of perimidinium salts have been prepared by N-alkylation and N-amination methods. These salts were condensed with 1,2-dicarbonyl compounds and quinones (Westphal condensation) to produce pyridazino[2,3-a]perimidinium and, in one case, pyrido[2,3-a]perimidinium derivatives. Two of these heteroaromatic cations were studied by ab initio calculations at the SCF (self-consistent field) level using different basis sets. From Mulliken population analysis and geometrical considerations, it is predicted that the pyrrole-like nitrogen of the perimidinium moiety is lying out of the planarity, thus reducing the interaction with the fused pyridazinium ring.

  DOI：

  10.1021/jo00122a058

文献信息

• Synthesis of Fused Perimidinium Derivatives and Investigation of Their Structure by ab Initio Calculations
  作者：Inmaculada Santiesteban、Jorge G. Siro、Juan J. Vaquero、Jose L. Garcia-Navio、Julio Alvarez-Builla、Obis Castano、Jose L. Andres

  DOI：10.1021/jo00122a058

  日期：1995.9

  A series of perimidinium salts have been prepared by N-alkylation and N-amination methods. These salts were condensed with 1,2-dicarbonyl compounds and quinones (Westphal condensation) to produce pyridazino[2,3-a]perimidinium and, in one case, pyrido[2,3-a]perimidinium derivatives. Two of these heteroaromatic cations were studied by ab initio calculations at the SCF (self-consistent field) level using different basis sets. From Mulliken population analysis and geometrical considerations, it is predicted that the pyrrole-like nitrogen of the perimidinium moiety is lying out of the planarity, thus reducing the interaction with the fused pyridazinium ring.