1-biphenyl-4-yl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone | 40862-21-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-biphenyl-4-yl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone
• 英文别名: 1-([1,1'-biphenyl]-4-yl)-2-((1-phenyl-1H-tetrazol-5-yl)thio)ethanone；1-(4-phenylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
• CAS: 40862-21-3
• 化学式: C₂₁H₁₆N₄OS
• mdl: MFCD00692954
• 分子量: 372.45
• InChiKey: FKUGUTWRIYZHJG-UHFFFAOYSA-N

物化性质

• 沸点：
  598.2±52.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  86
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-biphenyl-4-yl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-ethanone 在 硫酸 作用下， 生成 6-biphenyl-4-yl-3-phenyl-thiazolo[3,2-d]tetrazolium; hydrogen sulfate
  参考文献：
  名称：

  Alper,H.; Stout,R.W., Journal of Heterocyclic Chemistry, 1973, vol. 10, p. 5 - 10

  摘要：

  DOI：

文献信息

• Synthesis of 3-heteroarylthioquinoline derivatives and their in vitro antituberculosis and cytotoxicity studies
  作者：Selvam Chitra、Nidhin Paul、Shanmugam Muthusubramanian、Paramasivam Manisankar、Perumal Yogeeswari、Dharmarajan Sriram

  DOI：10.1016/j.ejmech.2011.07.046

  日期：2011.10

  A series of 3-heteroarylthioquinoline derivatives has been synthesized by the Friedlander annulation of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-aryl-1-ethanone/2-(1,3-benzothiazol-2-ylsulfanyl)-1-aryl-1-ethanone/1-aryl-2-[(2-phenyl-2H-1,2,3,4-tetraazol-5-yl)sulfanyl]-1-ethanone with 2-aminobenzophenone in good yields using YbCl3 as the catalyst. These compounds have been screened for their in vitro activity against Mycobacterium tuberculosis H37Rv (MTB) and among the 21 compounds screened, 2-[2-(4-bromophenyl)-4-phenyl-3-quinolyl]sulfanyl-5-methyl-1,3,4-thiadiazole (5d) and 2-[2-(4-chlorophenyl)-4-phenyl-3-quinolyl]sulfanyl-5-methyl-1,3,4-thiadiazole (5c) were found to be the most active compounds with MIC of 3.2 and 3.5 mu M respectively against MTB. The cytotoxic effects against mouse fibroblasts (NIH 3T3) in vitro were evaluated for 5c and 5d, which displayed no toxic effects (IC50 > 1000 mu M) against the mouse fibroblast cell line NIH 3T3. (C) 2011 Elsevier Masson SAS. All rights reserved.
• Alper,H.; Stout,R.W., Journal of Heterocyclic Chemistry, 1973, vol. 10, p. 5 - 10
  作者：Alper,H.、Stout,R.W.

  DOI：——

  日期：——