2-methyl-5,6-(1,4,7,10,13-pentaoxacyclotridecane)benzothiazole | 77736-06-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 英文名称: 2-methyl-5,6-(1,4,7,10,13-pentaoxacyclotridecane)benzothiazole
• 英文别名: 2-Methyl-5,6-(15-crown-5)benzothiazole；19-methyl-2,5,8,11,14-pentaoxa-18-thia-20-azatricyclo[13.7.0.017,21]docosa-1(15),16,19,21-tetraene
• CAS: 77736-06-2
• 化学式: C₁₆H₂₁NO₅S
• 分子量: 339.412
• InChiKey: SYKPUOJJAKJJMV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  87.3
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-methyl-5,6-(1,4,7,10,13-pentaoxacyclotridecane)benzothiazole 在 三乙胺 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 3-methyl-5,6-(1,4,7,10,13-pentaoxacyclotridecane)-2-[(3-methyl-2(3H)-benzothiazolylidene)methyl]benzothiazolium p-toluenesulfonate
  参考文献：
  名称：

  Polymethine dyes based on (benzo-15-crown-5) thiazole

  摘要：

  DOI：

  10.1007/bf01165733
• 作为产物：
  描述：

  苯并-15-冠醚-5 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 、 sodium disulfide 、 硝酸 、 溶剂黄146 、 锌 作用下， 生成 2-methyl-5,6-(1,4,7,10,13-pentaoxacyclotridecane)benzothiazole
  参考文献：
  名称：

  摘要：

  A method for the synthesis of the spirobenzothiazolinonaphthoxazine, stable in the merocyanine form and containing a crown-ether fragment was developed. The complexing properties of the prepared merocyanine compound and the spectroscopic and photochromic characteristics of its complexes with alkaline earth metal cations were studied by NMR and UV spectroscopy. The results were analyzed using quantum-chemical calculations. The addition of alkaline earth metal perchlorates to a solution of a crown ether-containing merocyanine dye in MeCN results in the coordination of metal cations to two binding centers, namely, the crown-ether fragment and the merocyanine oxygen atom. This gives rise to two types of complexes, which differ substantially in their structurally. The complexation. induces changes in the UV spectra and influences on the photochromic behavior of the prepared compound.

  DOI：

  10.1023/a:1020950620582

文献信息

• Reactions of quinazolinium salts with quaternary heterocyclic salts yielding 3-hetarylquinolines
  作者：S. P. Gromov、M. A. Razinkin、V. S. Drach、S. A. Sergeev

  DOI：10.1007/bf02503494

  日期：1998.6

  from quinazoline derivatives and quaternary heterocyclic salts. An independent synthesis was carried out and transformations of one of the probable intermediates were studied. By-products were isolated. The effects of the nature of the heterocycle and substituents on the course of the ring transformation reaction were found, and the mechanism of the reaction was suggested.

  发现了一种新型的嘧啶环在 C-亲核试剂作用下的转化，并开发了一种由喹唑啉衍生物和季杂环盐合成 3-杂芳基喹啉的新方法。进行了独立的合成并研究了可能的中间体之一的转化。分离出副产物。发现了杂环和取代基的性质对环转化反应过程的影响，并提出了反应机理。
• XU, HAN-SHENG;YU, TIAN-XIANG, ACTA CHIM. SIN., 1984, 42, N 10, 1109-1113
  作者：XU, HAN-SHENG、YU, TIAN-XIANG

  DOI：——

  日期：——