4-fluoro-3-(1,1-dimethylethyl)-benzo[d]-1,2-thiazole-1,1-dioxide-7-carboxylic acid | 189077-10-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-fluoro-3-(1,1-dimethylethyl)-benzo[d]-1,2-thiazole-1,1-dioxide-7-carboxylic acid
• 英文别名: 3-Tert-butyl-4-fluoro-1,1-dioxo-1,2-benzothiazole-7-carboxylic acid；3-tert-butyl-4-fluoro-1,1-dioxo-1,2-benzothiazole-7-carboxylic acid
• CAS: 189077-10-9
• 化学式: C₁₂H₁₂FNO₄S
• 分子量: 285.296
• InChiKey: ZQKDLRYJVHEGLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  92.2
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  甲醇 、 4-fluoro-3-(1,1-dimethylethyl)-benzo[d]-1,2-thiazole-1,1-dioxide-7-carboxylic acid 在 硫酸 作用下， 反应 10.0h， 以86%的产率得到4-fluoro-3-(1,1-dimethylethyl)-benzo[d]-1,2-thiazole-1,1-dioxide-7-carboxylic acid methyl ester
  参考文献：
  名称：

  Synthesis of benzo[d]-1,2-thiazole-1,1-dioxide derivatives via directed lithiation of 2,2-dimethyl-N-(phenylsulfonyl)-propanamides

  摘要：

  A novel synthesis of 7-substituted benzo[d]-1,2-thiazole-1,l-dioxides 4 is presented including directed lithiation of 2,2-dimethyl-N-(phenylsulfonyl)-propanamides 1 - 3, aryne-mediated cyclization and subsequent quenching of aryllithium intermediates with various electrophiles. A proposed mechanism is rationalized by some control experiments. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00087-2
• 作为产物：
  描述：

  间氟苯磺酰胺 在 吡啶 、 正丁基锂 作用下， 反应 56.0h， 生成 4-fluoro-3-(1,1-dimethylethyl)-benzo[d]-1,2-thiazole-1,1-dioxide-7-carboxylic acid
  参考文献：
  名称：

  Synthesis of benzo[d]-1,2-thiazole-1,1-dioxide derivatives via directed lithiation of 2,2-dimethyl-N-(phenylsulfonyl)-propanamides

  摘要：

  A novel synthesis of 7-substituted benzo[d]-1,2-thiazole-1,l-dioxides 4 is presented including directed lithiation of 2,2-dimethyl-N-(phenylsulfonyl)-propanamides 1 - 3, aryne-mediated cyclization and subsequent quenching of aryllithium intermediates with various electrophiles. A proposed mechanism is rationalized by some control experiments. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00087-2

文献信息

• Synthesis of benzo[d]-1,2-thiazole-1,1-dioxide derivatives via directed lithiation of 2,2-dimethyl-N-(phenylsulfonyl)-propanamides
  作者：Peter Stanetty、Barbara Krumpak、Thomas Emerschitz、Kurt Mereiter

  DOI：10.1016/s0040-4020(97)00087-2

  日期：1997.3

  A novel synthesis of 7-substituted benzo[d]-1,2-thiazole-1,l-dioxides 4 is presented including directed lithiation of 2,2-dimethyl-N-(phenylsulfonyl)-propanamides 1 - 3, aryne-mediated cyclization and subsequent quenching of aryllithium intermediates with various electrophiles. A proposed mechanism is rationalized by some control experiments. (C) 1997 Elsevier Science Ltd.