3-allyl-2-methylbenzothiazolium bromide | 60126-31-0

• 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-allyl-2-methylbenzothiazolium bromide
• 英文别名: 3-allyl-2-methyl-benzothiazolium; bromide；3-Allyl-2-methyl-benzothiazolium; Bromid；2-Methyl-3-prop-2-enylbenzothiazole bromide；2-methyl-3-prop-2-enyl-1,3-benzothiazol-3-ium;bromide
• CAS: 60126-31-0
• 化学式: Br*C₁₁H₁₂NS
• 分子量: 270.193
• InChiKey: JRGDJPFMEACUOY-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.31
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  32.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-allyl-2-methylbenzothiazolium bromide 、 1-(4-甲醛基苯基)咪唑 以 甲醇 为溶剂， 反应 3.0h， 以82%的产率得到3-Allyl-2-[(E)-2-(4-imidazol-1-yl-phenyl)-vinyl]-benzothiazol-3-ium; bromide
  参考文献：
  名称：

  Magdolen; Zahradnik; Foltinova, Pharmazie, 2000, vol. 55, # 11, p. 803 - 810

  摘要：

  DOI：
• 作为产物：
  描述：

  2-甲基苯并噻唑 、 3-溴丙烯 在 三氟化硼乙醚 作用下， 反应 12.0h， 以82%的产率得到3-allyl-2-methylbenzothiazolium bromide
  参考文献：
  名称：

  COMPUTER AIDED BENZOTHIAZOLE DERIVATIVES. SYNTHESIS, STRUCTURE AND BIOLOGICAL STUDY OF NEW PUSH-PULL CONJUGATED BENZOTHIAZOLIUM SALTS

  摘要：

  DOI：

  10.1515/hc.2001.7.4.331

文献信息

• Gasparova; Lacova; El-Shaaer, Il Farmaco, 1997, vol. 52, # 4, p. 251 - 253
  作者：Gasparova、Lacova、El-Shaaer、Odlerova

  DOI：——

  日期：——
• Donor–π-acceptor benzothiazole-derived dyes with an extended heteroaryl-containing conjugated system: synthesis, DFT study and antimicrobial activity
  作者：Marián Zajac、Peter Hrobárik、Peter Magdolen、Pavlína Foltínová、Pavol Zahradník

  DOI：10.1016/j.tet.2008.08.064

  日期：2008.11

  A series of novel derivatives containing an electron-donating N,N-dimethylaminophenyl ring connected to an electron-withdrawing benzothiazole or benzothiazolium moiety via a heteroaryl system (furan, thiophene or N-methylpyrrole) and up to two ethenylene groups have been synthesized and characterized. Furthermore, their nonlinear optical (NLO) properties have been investigated at the theoretical level using DFT and time-dependent DFT methods, and their antimicrobial activities were evaluated against a standard set of unicellular organisms. Both benzothiazole and benzothiazolium systems are predicted to exhibit large NLO responses, based on the calculated static molecular quadratic hyper-polarizabilities beta(0) as well as intramolecular charge transfer (ICT) transition characteristics. Moreover, the 3-alkyl-benzothiazolium salts were found to display high toxicity against several tested microbes. (c) 2008 Elsevier Ltd. All rights reserved.
• Hamer, Journal of the Chemical Society, 1927, p. 2801
  作者：Hamer

  DOI：——

  日期：——
• SUTORIS, V.;HALGAS, J.;SEKERKA, V.;FOLTINOVA, P.;GAPLOVSKY, A., CHEM. ZVESTI, 1983, 37, N 5, 653-662
  作者：SUTORIS, V.、HALGAS, J.、SEKERKA, V.、FOLTINOVA, P.、GAPLOVSKY, A.

  DOI：——

  日期：——
• US4145537A
  申请人：——

  公开号：US4145537A

  公开（公告）日：1979-03-20