2-(3-methoxypropylthio)benzenamine | 1105675-89-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-(3-methoxypropylthio)benzenamine
• 英文别名: 2-(3-Methoxypropylsulfanyl)aniline
• CAS: 1105675-89-5
• 化学式: C₁₀H₁₅NOS
• 分子量: 197.301
• InChiKey: BTEQRUBTSKTALJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  60.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  对甲酚 、 2-(3-methoxypropylthio)benzenamine 在 盐酸 、 sodium nitrite 、 sodium hydroxide 作用下， 以 水 为溶剂， 反应 1.5h， 以58%的产率得到
  参考文献：
  名称：

  A copper(II) complex with a thioether and ether containing azophenol ligand: Synthesis, spectra, X-ray structure and DFT computations

  摘要：

  A new ONSO donor azophenol ligand (HL) having thioether-S and ether-O atoms has been synthesized and characterized by various spectroscopic techniques. The hydrazoketo and azoenol equilibrium of the ligand has been studied by a theoretical study. The copper(II) complex, having the formula [Cu(L)(H2O)](ClO4), has been synthesized and structurally characterized by a single crystal X-ray study. The electronic structures of HL and the Cu(II) complex have been interpreted by OFT studies. The electronic spectra of the compounds have been interpreted by TDDFT calculations. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2015.07.064
• 作为产物：
  描述：

  3-氯丙基甲基醚 、 2-氨基苯硫醇 在 sodium isopropylate 作用下， 以 异丙醇 为溶剂， 反应 4.5h， 以21%的产率得到2-(3-methoxypropylthio)benzenamine
  参考文献：
  名称：

  Design and Synthesis of Cinanserin Analogs as Severe Acute Respiratory Syndrome Coronavirus 3CL Protease Inhibitors

  摘要：

  严重急性呼吸系统综合征（SARS）冠状病毒 3CL 蛋白酶是开发抗 SARS 药物的一个有吸引力的靶点。本文合成了西奈丝林(1)类似物，并通过荧光共振能量转移（FRET）检测了其对 SARS 冠状病毒（CoV）3CL 蛋白酶的抑制活性。四个类似物显示出明显的活性，尤其是化合物 26，其 IC50 为 1.06 μ<小>M。

  DOI：

  10.1248/cpb.56.1400

文献信息

• Design and Synthesis of Cinanserin Analogs as Severe Acute Respiratory Syndrome Coronavirus 3CL Protease Inhibitors
  作者：Qingang Yang、Lili Chen、Xuchang He、Zhenting Gao、Xu Shen、Donglu Bai

  DOI：10.1248/cpb.56.1400

  日期：——

  The severe acute respiratory syndrome (SARS) coronavirus 3CL protease is an attractive target for the development of anti-SARS drugs. In this paper, cinanserin (1) analogs were synthesized and tested for the inhibitory activities against SARS-coronavirus (CoV) 3CL protease by fluorescence resonance energy transfer (FRET) assay. Four analogs show significant activities, especially compound 26 with an IC50 of 1.06 μM.

  严重急性呼吸系统综合征（SARS）冠状病毒 3CL 蛋白酶是开发抗 SARS 药物的一个有吸引力的靶点。本文合成了西奈丝林(1)类似物，并通过荧光共振能量转移（FRET）检测了其对 SARS 冠状病毒（CoV）3CL 蛋白酶的抑制活性。四个类似物显示出明显的活性，尤其是化合物 26，其 IC50 为 1.06 μ<小>M。
• A copper(II) complex with a thioether and ether containing azophenol ligand: Synthesis, spectra, X-ray structure and DFT computations
  作者：Ajoy Kumar Pramanik、Deblina Sarkar、Tapan Kumar Mondal

  DOI：10.1016/j.poly.2015.07.064

  日期：2015.12

  A new ONSO donor azophenol ligand (HL) having thioether-S and ether-O atoms has been synthesized and characterized by various spectroscopic techniques. The hydrazoketo and azoenol equilibrium of the ligand has been studied by a theoretical study. The copper(II) complex, having the formula [Cu(L)(H2O)](ClO4), has been synthesized and structurally characterized by a single crystal X-ray study. The electronic structures of HL and the Cu(II) complex have been interpreted by OFT studies. The electronic spectra of the compounds have been interpreted by TDDFT calculations. (C) 2015 Elsevier Ltd. All rights reserved.