ethyl (3-cyano-6-phenyl-4-methylpyridinylthio)acetate | 96517-64-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: ethyl (3-cyano-6-phenyl-4-methylpyridinylthio)acetate
• 英文别名: (3-cyano-4-methyl-6-phenyl-pyridin-2-ylsulfanyl)-acetic acid ethyl ester；Ethyl 2-(3-cyano-4-methyl-6-phenylpyridin-2-yl)sulfanylacetate
• CAS: 96517-64-5
• 化学式: C₁₇H₁₆N₂O₂S
• 分子量: 312.392
• InChiKey: QSFWLYKBNGOKSO-UHFFFAOYSA-N

物化性质

• 熔点：
  159-160 °C(Solv: ethyl acetate (141-78-6))
• 沸点：
  462.9±45.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  88.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl (3-cyano-6-phenyl-4-methylpyridinylthio)acetate 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 8.5h， 生成 7-phenyl-9-methyl-pyrido[3',2':4,5]thieno[3,2-d]-pyrimidine-4(3H)-one
  参考文献：
  名称：

  Synthesis of Novel Heterocyclic Compounds for Antitumor and Radioprotective Activities

  摘要：

  Some novel pyridothienoxazine (5); pyridothienopyrmidines (6), (8), (9), (14); pyridothienoimidazole (16); isothiazolopyridine (17), and pyridoisothiazolopyrimidines (18-20) were synthesized. The structural assignment of the prepared compounds were based on microanalytical and spectroscopic evidences. Some prepared compounds were tested in vitro for their antitumor and radioprotective activities. Compounds (7), (12), (17) and (19) showed significant activities against EAC cells, at a concentration of 250 mug/ml; while the isothiazolopyridine (17) exhibited radioprotective activity.

  DOI：

  10.1080/10426509808545486
• 作为产物：
  描述：

  3-吗啉-4-基-1-苯基丁-2-烯-1-酮 在 氢氧化钾 、 溶剂黄146 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.33h， 生成 ethyl (3-cyano-6-phenyl-4-methylpyridinylthio)acetate
  参考文献：
  名称：

  Condensed pyridines

  摘要：

  DOI：

  10.1007/bf00960275

文献信息

• Wagner; Vieweg; Prantz, Pharmazie, 1993, vol. 48, # 3, p. 185 - 188
  作者：Wagner、Vieweg、Prantz、Leistner

  DOI：——

  日期：——
• Electrolytic Partial Fluorination of Organic Compounds. 19. A Novel Synthesis of Fluorothieno[2,3-b]pyridines Using Anodic Fluorination of Heterocyclic Sulfides as a Key Step
  作者：Ayman W. Erian、Akinori Konno、Toshio Fuchigami

  DOI：10.1021/jo00128a044

  日期：1995.11

  Highly regioselective anodic monofluorination of 2-pyridyl and C-pyrimidinyl sulfides bearing various electron-withdrawing groups were successfully carried out. The fluorinated sulfides were easily converted into 2-fluorothieno[2,3-b]pyridines in good yields.
• Wagner; Vieweg; Leistner, Pharmazie, 1990, vol. 45, # 2, p. 102 - 109
  作者：Wagner、Vieweg、Leistner、Bohm、Krasselt、Hanfe ld、Prantz、Grupe

  DOI：——

  日期：——
• LITVINOV, V. P.;SHARANIN, YU. A.;RODINOVSKAYA, L. A.;SHESTOPALOV, A. M.;M+, IZV. AN CCCP. CEP. XIM., 1984, N 12, 2760-2765
  作者：LITVINOV, V. P.、SHARANIN, YU. A.、RODINOVSKAYA, L. A.、SHESTOPALOV, A. M.、M+

  DOI：——

  日期：——
• Condensed pyridines
  作者：V. P. Litvinov、Yu. A. Sharanin、L. A. Rodinovskaya、A. M. Shestopalov、V. Yu. Mortikov、V. K. Promonenkov

  DOI：10.1007/bf00960275

  日期：1984.12