2-(2-氯-3-氟-6-硝基苯基)硫烷基丙酸 | 116176-49-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(2-氯-3-氟-6-硝基苯基)硫烷基丙酸
• 英文名称: S-(2-chloro-3-fluoro-6-nitrophenyl)thiolactic acid
• 英文别名: 2-[(2-Chloro-3-fluoro-6-nitrophenyl)sulfanyl]propanoic acid；2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylpropanoic acid
• CAS: 116176-49-9
• 化学式: C₉H₇ClFNO₄S
• 分子量: 279.676
• InChiKey: ICNKAVUIBHLSCT-UHFFFAOYSA-N

物化性质

• 沸点：
  390.7±42.0 °C(Predicted)
• 密度：
  1.58±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(2-氯-3-氟-6-硝基苯基)硫烷基丙酸 在 ammonium hydroxide 、 iron(II) sulfate 作用下， 以 水 为溶剂， 以61%的产率得到8-chloro-7-fluoro-2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine
  参考文献：
  名称：

  Quinolinecarboxylic acids. 3. Synthesis and antibacterial evaluation of 2-substituted 7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acids related to rufloxacin

  摘要：

  A series of 2-substituted-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acids has been prepared and evaluated for in vitro antibacterial activity. These derivatives were less active than corresponding desmethylated analogues. Among these derivatives, the most active compound 22a was selected for preliminary pharmacokinetics in rats. The pharmacokinetic data indicated that 22a was rapidly absorbed and induced lasting plasma and urinary levels. In comparison with rufloxacin, it was excreted in low quantity in urine; a significant amount of desmethylated piperazinyl urinary metabolite was observed.

  DOI：

  10.1021/jm00074a028
• 作为产物：
  描述：

  3-氯-2,4-二氟硝基苯 、 硫代乳酸 在 sodium hydroxide 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 2.0h， 以98%的产率得到2-(2-氯-3-氟-6-硝基苯基)硫烷基丙酸
  参考文献：
  名称：

  Quinolinecarboxylic acids. 3. Synthesis and antibacterial evaluation of 2-substituted 7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acids related to rufloxacin

  摘要：

  A series of 2-substituted-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acids has been prepared and evaluated for in vitro antibacterial activity. These derivatives were less active than corresponding desmethylated analogues. Among these derivatives, the most active compound 22a was selected for preliminary pharmacokinetics in rats. The pharmacokinetic data indicated that 22a was rapidly absorbed and induced lasting plasma and urinary levels. In comparison with rufloxacin, it was excreted in low quantity in urine; a significant amount of desmethylated piperazinyl urinary metabolite was observed.

  DOI：

  10.1021/jm00074a028

文献信息

• Quinolinecarboxylic acids. 3. Synthesis and antibacterial evaluation of 2-substituted 7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acids related to rufloxacin
  作者：Violetta Cecchetti、Arnaldo Fravolini、Pier Giuseppe Pagella、Angela Savino、Oriana Tabarrini

  DOI：10.1021/jm00074a028

  日期：1993.10

  A series of 2-substituted-7-oxo-2,3-dihydro-7H-pyrido[1,2,3-de][1,4]benzothiazine-6-carboxylic acids has been prepared and evaluated for in vitro antibacterial activity. These derivatives were less active than corresponding desmethylated analogues. Among these derivatives, the most active compound 22a was selected for preliminary pharmacokinetics in rats. The pharmacokinetic data indicated that 22a was rapidly absorbed and induced lasting plasma and urinary levels. In comparison with rufloxacin, it was excreted in low quantity in urine; a significant amount of desmethylated piperazinyl urinary metabolite was observed.