5-tert-butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid ethyl ester | 1019970-48-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-tert-butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid ethyl ester
• 英文别名: Ethyl 5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylate
• CAS: 1019970-48-9
• 化学式: C₁₄H₂₁NO₃
• 分子量: 251.326
• InChiKey: BPWBFSUEHIVAKH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  52.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-tert-butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid ethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以1.18 g的产率得到C₁₂H₁₇NO₃
  参考文献：
  名称：

  5-tert-Butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs

  摘要：

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.

  DOI：

  10.1021/jm701372r
• 作为产物：
  描述：

  (5-tert-butyl-2-oxo-cyclohexyl)-oxo-acetic acid ethyl ester 在 盐酸羟胺 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以78%的产率得到5-tert-butyl-4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  5-tert-Butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide Derivatives as Novel Potent Inhibitors of Mycobacterium tuberculosis Pantothenate Synthetase: Initiating a Quest for New Antitubercular Drugs

  摘要：

  Pantothenate synthetase (PS) is one of the potential new antimicrobial targets that may also be useful for the treatment of the nonreplicating persistent forms of Mycobacterium tuberculosis. In this Letter we present a series of 5-tert-butyl-N-pyrazol-4-yl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide derivatives as novel potent Mycobacterium tuberculosis PS inhibitors, their in silico molecular design, synthesis, and inhibitory activity.

  DOI：

  10.1021/jm701372r