pyrido[1,2-a]quinazolin-11-ium perchlorate | 1309611-00-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: pyrido[1,2-a]quinazolin-11-ium perchlorate
• CAS: 1309611-00-4
• 化学式: C₁₂H₉N₂*ClO₄
• 分子量: 280.667
• InChiKey: ZDPGMRHTNMWOER-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.78
• 重原子数：
  19.0
• 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：
  109.23
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  在 sodium perchlorate 作用下， 以 水 为溶剂， 生成 pyrido[1,2-a]quinazolin-11-ium perchlorate
  参考文献：
  名称：

  Synthesis and structural, spectroscopic, and electrochemical characterization of benzo[c]quinolizinium and its 5-aza-, 6-aza, and 5,6-diaza analogues

  摘要：

  Four heterocyclic salts 1a-d were prepared by Ca2+-assisted cyclization of fluoro derivatives 3, and investigated by spectroscopic (NMR and UV), electrochemical, and computational (DFT and MP2) methods. The mechanism for the formation of the cations was investigated at the DFT level of theory. 2-D NMR spectroscopy for 1[ClO4] in DMSO-d(6) aided with DFT results permitted the assignment of H-1 and C-13 NMR signals in cations 1. The molecular and crystal structures for 1a[ClO4] [C13H10ClNO4 triclinic, P-1, a=9.6517(12) angstrom, 6=11.0470(13) angstrom, c=12.2373(15) angstrom, alpha=67.615(1)degrees, beta=78.845(2)degrees, gamma=87.559(2)degrees; V=1183.0(2) angstrom(3). Z=4] and 1d[ClO4] [C12H9ClN2O4 triclinic, P-1, alpha=5.9525(6) angstrom, b=8.3141(9) angstrom, c=12.2591 (13) angstrom, alpha=73.487(1)degrees, beta=83.814(1)degrees, gamma=83.456(1)degrees; V=576.07(10) angstrom(3), Z=2] were determined by X-ray crystallography and compared with results of DFT and MP2 calculations. Electrochemical analysis gave the reduction potential order (1b>1c similar to 1d>1a), which is consistent with computational results. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.03.023