(4R)-4-hydroxy-4-(4-methylsulfanylphenyl)-butan-2-one | 1147131-67-6

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (4R)-4-hydroxy-4-(4-methylsulfanylphenyl)-butan-2-one
• 英文别名: (4R)-4-hydroxy-4-(4-methylsulfanylphenyl)butan-2-one
• CAS: 1147131-67-6
• 化学式: C₁₁H₁₄O₂S
• 分子量: 210.297
• InChiKey: FVAXHQUHHWDJSX-LLVKDONJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  丙酮 、 4-(甲基巯基)苯甲醛 在 L-脯氨酸 作用下， 反应 30.0h， 以55%的产率得到(4R)-4-hydroxy-4-(4-methylsulfanylphenyl)-butan-2-one
  参考文献：
  名称：

  Design, synthesis and evaluation of tetrahydropyran based COX-1/-2 inhibitors

  摘要：

  Chiral tetrahydropyrans were designed and synthesized by allylations of enantiomerically enriched beta-hydroxy ketones followed by iodocyclisations and nucleophilic replacement of iodo group with C2H5S- and SCN-. In vitro COX-1/-2 inhibitory activities and the docking studies of these compounds identify some of them as moderate inhibitors of COX-1 and COX-2 enzymes. (C) 2008 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2008.08.008

文献信息

• Design, synthesis and evaluation of tetrahydropyran based COX-1/-2 inhibitors
  作者：Palwinder Singh、Atul Bhardwaj、Satwinderjeet Kaur、Subodh Kumar

  DOI：10.1016/j.ejmech.2008.08.008

  日期：2009.3

  Chiral tetrahydropyrans were designed and synthesized by allylations of enantiomerically enriched beta-hydroxy ketones followed by iodocyclisations and nucleophilic replacement of iodo group with C2H5S- and SCN-. In vitro COX-1/-2 inhibitory activities and the docking studies of these compounds identify some of them as moderate inhibitors of COX-1 and COX-2 enzymes. (C) 2008 Elsevier Masson SAS. All rights reserved.
• Wang, Dao-Cai; Wu, Cong; Zhang, Chi, Journal of the Chemical Society of Pakistan, 2020, vol. 42, # 2, p. 243 - 248
  作者：Wang, Dao-Cai、Wu, Cong、Zhang, Chi、Zhou, Fang-Zhen、Song, Hang、Liu, Xiao-Peng

  DOI：——

  日期：——