3-(3-carboxypropyl)-2-methylbenzothiazolium bromide

• 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: 3-(3-carboxypropyl)-2-methylbenzothiazolium bromide
• 英文别名: 4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid;bromide
• 化学式: Br*C₁₂H₁₄NO₂S
• 分子量: 316.219
• InChiKey: SJVSHMLWAMCUMJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.63
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3'-formylbenzodithia-18-crown-6 、 3-(3-carboxypropyl)-2-methylbenzothiazolium bromide 在 高氯酸 作用下， 以 乙醇 为溶剂， 反应 6.0h， 以65%的产率得到3-(3-Carboxy-propyl)-2-[(E)-2-(6,7,9,10,12,13,15,16,18,19-decahydro-5,11,14,20-tetraoxa-8,17-dithia-benzocyclooctadecen-2-yl)-vinyl]-benzothiazol-3-ium; perchlorate
  参考文献：
  名称：

  Crown ether styryl dyes

  摘要：

  Novel styryl dyes containing dithia-15(18)-crown-6(5)-ether moieties were synthesized. Their selective complex formation with Hg2+ and Ag+ ions was studied by (0)1H NMR and electronic spectroscopy; the stability constants of the Ag+ complexes and the relative stability constants (in relation to benzodithia-18-crown-6) of the Hg2+ complexes were determined. The chemical shifts of the beta,beta'-protons in the CH2S group change upon the complex formation in parallel with the logK(1) values of the complexes.

  DOI：

  10.1007/bf02496129
• 作为产物：
  描述：

  2-甲基苯并噻唑 在 氢溴酸 作用下， 反应 12.0h， 生成 3-(3-carboxypropyl)-2-methylbenzothiazolium bromide
  参考文献：
  名称：

  Alfimov, Michael V.; Fedorov, Yurii V.; Fedorova, Olga A., Journal of the Chemical Society. Perkin transactions II, 1996, # 7, p. 1441 - 1448

  摘要：

  DOI：

文献信息

• Alfimov, Michael V.; Fedorov, Yurii V.; Fedorova, Olga A., Journal of the Chemical Society. Perkin transactions II, 1996, # 7, p. 1441 - 1448
  作者：Alfimov, Michael V.、Fedorov, Yurii V.、Fedorova, Olga A.、Gromov, Sergey S.、Hester, Ronald E.、et al.

  DOI：——

  日期：——
• Crown ether styryl dyes
  作者：S. P. Gromov、O. A. Fedorova、A. I. Vedernikov、Yu. V. Fedorov、M. V. Alfimov

  DOI：10.1007/bf02496129

  日期：1997.5

  Novel styryl dyes containing dithia-15(18)-crown-6(5)-ether moieties were synthesized. Their selective complex formation with Hg2+ and Ag+ ions was studied by (0)1H NMR and electronic spectroscopy; the stability constants of the Ag+ complexes and the relative stability constants (in relation to benzodithia-18-crown-6) of the Hg2+ complexes were determined. The chemical shifts of the beta,beta'-protons in the CH2S group change upon the complex formation in parallel with the logK(1) values of the complexes.