2-乙基-2-甲基-2,3-二氢-1,3-苯并噻唑 | 36777-92-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 2-乙基-2-甲基-2,3-二氢-1,3-苯并噻唑
• 英文名称: 2-ethyl-2-methylbenzothiazoline
• 英文别名: (±)-2-ethyl-2-methylbenzothiazoline；2-ethyl-2-methyldihydro-benzothiazoline；2-Methyl-2-ethylbenzothiazol；2-Methyl-2-ethyl-benzothiazolin；2-Aethyl-2-methyl-2,3-dihydro-benzothiazol；2-ethyl-2-methyl-2,3-dihydro-benzothiazole；2-methyl-2-ethylbenzothiazoline；2-Ethyl-2-methylbenzothiazolin；2-ethyl-2-methyl-3H-1,3-benzothiazole
• CAS: 36777-92-1
• 化学式: C₁₀H₁₃NS
• 分子量: 179.286
• InChiKey: IOZMHSSVDBDSJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-乙基-2-甲基-2,3-二氢-1,3-苯并噻唑 在 三氯化砷 作用下， 以 Petroleum ether 、 苯 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Chauhan, H. P. S.; Srivastava, G.; Mehrotra, R. C., Indian Journal of Chemistry, Section A: Inorganic, Physical, Theoretical and Analytical, 1984, vol. 23, # 5, p. 436 - 437

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氨基苯硫醇 、 丁酮 在 aluminum oxide 作用下， 反应 0.5h， 以81%的产率得到2-乙基-2-甲基-2,3-二氢-1,3-苯并噻唑
  参考文献：
  名称：

  在氧化铝存在下无溶剂合成苯并噻唑啉

  摘要：

  摘要 在温和无溶剂条件下，邻氨基苯硫酚与酮和β-酮​​酯在氧化铝存在下反应，以高产率得到相应的苯并噻唑啉。氧化铝可以重新用于后续反应而不会损失任何活性。

  DOI：

  10.1080/00397910701490048

文献信息

• Solvent-Free Synthesis and Safener Activity of Sulfonylurea Benzothiazolines
  作者：Ying Fu、Jing-Yi Wang、Dong Zhang、Yu-Feng Chen、Shuang Gao、Li-Xia Zhao、Fei Ye

  DOI：10.3390/molecules22101601

  日期：——

  A series of novel sulfonylurea benzothiazolines was designed by splicing active groups and bioisosterism. A solvent-free synthetic route was developed for the sulfonylurea benzothiazoline derivatives via the cyclization and carbamylation. All compounds were characterized by IR, 1H-NMR, 13C-NMR, HRMS. The biological activity tests indicated the compounds could protect maize against the injury caused

  通过剪接活性基团和生物等排结构设计了一系列新型磺酰脲类苯并噻唑啉。开发了磺酰脲类苯并噻唑啉衍生物通过环化和氨基甲酰化的无溶剂合成路线。所有化合物均通过 IR、1H-NMR、13C-NMR、HRMS 进行表征。生物活性试验表明，这些化合物在一定程度上可以保护玉米免受氯磺隆的伤害。分子对接结果表明，新化合物与氯磺隆竞争结合除草剂靶酶活性位点，达到解毒作用。
• Schiff base complexes of organotin(IV): Reactions of trimethyltin hydroxide and trialkyltin ethoxides with benzothiazolines
  作者：B.S. Saraswat、G. Srivastava、R.C. Mehrotra

  DOI：10.1016/s0022-328x(00)81437-0

  日期：1977.9

  Twenty-three new volatile trialkyltin derivatives of sulphur containing Schiff bases have been synthesized by the reactions of trimethyltin hydroxide and trialkyltin ethoxides with 2,2-disubstituted benzothiazolines. On the basis of molecular weight measurements and infrared proton magnetic resonance spectra, five coordination at tin is proposed for these complexes.

  通过氢氧化三甲基锡和乙醇酸三烷基锡与2，2-二取代的苯并噻唑啉的反应，合成了二十三种含硫席夫碱的新型挥发性三烷基锡衍生物。基于分子量测量和红外质子磁共振光谱，对这些配合物在锡处提出了五种配位。
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Sn: Org.Comp.12, 1.4.1.1.1.5.2.1.2, page 56 - 60
  作者：

  DOI：——

  日期：——
• Erker, Thomas, Liebigs Annalen der Chemie, 1989, p. 601 - 604
  作者：Erker, Thomas

  DOI：——

  日期：——
• Benzothiaoline Three-Coordinated Organoboron Compounds with a B═N Bond: Dual Emission and Temperature-Dependent Excimer Fluorescence
  作者：Soren K. Mellerup、Suning Wang

  DOI：10.1021/om500757r

  日期：2014.10.13

  A series of 2,2-dissubstituted benzothiazoline-BMes(2) (Mes = mesityl) compounds containing a B=N bond have been prepared and fully characterized. Their phot physical properties were investigated by UV-vis and fluorescence spectroscopy, which revealed the presence of solvent- and concentration-dependent dual emission. On the basis of the spectroscopic data, the dual emission was assigned to monomer and excimer fluorescence of the molecule respectively. Experimental and TD-DFT computational data indicated that the purple-blue monomer emission of these compounds is mainly from an intramolecular charge transfer (CT) transition between the benzo-sulfur moiety and boron center. The yellow-green excimer emission is attributed to intermolecular interactions involving the benzo-sulfur unit. Furthermoer, the excimer emission maxima of all compounds were found to be sensitive to temperature, shifting to lower energy with decreasing temperature, which illustrated the potential for this class of compounds to be used as luminescent thermomters.