1-β-cyanoethyl-2-methylperimidine | 20957-11-3

• 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: 1-β-cyanoethyl-2-methylperimidine
• 英文别名: 3-(2-Methylperimidine)-1-propionitrile；3-<2-Methyl-perimidinyl-(1)>-propionitril；3-(2-methyl-perimidin-1-yl)-propionitrile；3-(2-Methylperimidin-1-yl)propanenitrile
• CAS: 20957-11-3
• 化学式: C₁₅H₁₃N₃
• 分子量: 235.288
• InChiKey: ONOOFTBFLBPIQJ-UHFFFAOYSA-N

物化性质

• 熔点：
  145-146 °C
• 沸点：
  475.924±47.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.177±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  39.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-β-cyanoethyl-2-methylperimidine 在 盐酸 、 氢氧化钾 、 PPA 、 一水合肼 作用下， 反应 9.0h， 生成 2-methyl-3,4,5,6-tetrahydropyrido<3,2,1-k,l>perimidine
  参考文献：
  名称：

  Heterocyclic analogs of pleiadiene. 52. Intramolecular C-acylation of perimidines and perimidones. synthesis of a new heterocyclic system ? 3,4,5,6-tetrahydropyrido [3,2,1-k,l]perimidine

  摘要：

  DOI：

  10.1007/bf00506045
• 作为产物：
  描述：

  2-methyl-1H-perimidine 、 丙烯腈 以 甘油 为溶剂， 反应 5.0h， 以35%的产率得到1-β-cyanoethyl-2-methylperimidine
  参考文献：
  名称：

  Heterocyclic analogs of pleiadiene. 52. Intramolecular C-acylation of perimidines and perimidones. synthesis of a new heterocyclic system ? 3,4,5,6-tetrahydropyrido [3,2,1-k,l]perimidine

  摘要：

  DOI：

  10.1007/bf00506045

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.
• POZHARSKIJ, A. F.;DALNIKOVSKAYA, V. V.;MARYANOVSKIJ, V. M.;KONSTANTINCHEN+, XIMIYA GETEROTSIKL. SOEDIN., 1981, N 7, 973-979
  作者：POZHARSKIJ, A. F.、DALNIKOVSKAYA, V. V.、MARYANOVSKIJ, V. M.、KONSTANTINCHEN+

  DOI：——

  日期：——
• Heterocyclic analogs of pleiadiene. 52. Intramolecular C-acylation of perimidines and perimidones. synthesis of a new heterocyclic system ? 3,4,5,6-tetrahydropyrido [3,2,1-k,l]perimidine
  作者：A. F. Pozharskii、V. V. Dal'nikovskaya、V. M. Mar'yanovskii、A. A. Konstantinchenko

  DOI：10.1007/bf00506045

  日期：1981.7