4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-oxo-butyric acid | 951888-91-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-oxo-butyric acid
• 英文别名: 2,2-Dimethyl-4-(3-fluoro-4-methoxyphenyl)-4-oxobutyric acid；4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
• CAS: 951888-91-8
• 化学式: C₁₃H₁₅FO₄
• mdl: MFCD09801722
• 分子量: 254.258
• InChiKey: IHJGTSAVLOJSPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-oxo-butyric acid 在 氢溴酸 、 三苯基膦 、 三氟乙酸 、 肼 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 、 异丙醇 为溶剂， 生成
  参考文献：
  名称：

  4-Phenoxypiperidine pyridazin-3-one histamine H3 receptor inverse agonists demonstrating potent and robust wake promoting activity

  摘要：

  Structure-activity relationships for a series of phenoxypiperidine pyridazin-3-one H3R antagonists/inverse agonists are disclosed. The search for compounds with improved hERG and DAT selectivity without the formation of in vivo active metabolites identified 6-[4-(1-cyclobutyl-piperidin-4-yloxy)phenyl]- 4,4-dimethyl-4,5-dihydro-2H-pyridazin-3-one 17b. Compound 17b met discovery flow criteria, demonstrated potent H3R functional antagonism in vivo in the rat dipsogenia model and potent wake activity in the rat EEG/EMG model at doses as low as 0.1 mg/kg ip. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.01.026

文献信息

• 4-Phenoxypiperidine pyridazin-3-one histamine H3 receptor inverse agonists demonstrating potent and robust wake promoting activity
  作者：Robert L. Hudkins、Allison L. Zulli、Reddeppa reddy Dandu、Ming Tao、Kurt A. Josef、Lisa D. Aimone、R. Curtis Haltiwanger、Zeqi Huang、Jacquelyn A. Lyons、Joanne R. Mathiasen、Rita Raddatz、John A. Gruner

  DOI：10.1016/j.bmcl.2012.01.026

  日期：2012.2

  Structure-activity relationships for a series of phenoxypiperidine pyridazin-3-one H3R antagonists/inverse agonists are disclosed. The search for compounds with improved hERG and DAT selectivity without the formation of in vivo active metabolites identified 6-[4-(1-cyclobutyl-piperidin-4-yloxy)phenyl]- 4,4-dimethyl-4,5-dihydro-2H-pyridazin-3-one 17b. Compound 17b met discovery flow criteria, demonstrated potent H3R functional antagonism in vivo in the rat dipsogenia model and potent wake activity in the rat EEG/EMG model at doses as low as 0.1 mg/kg ip. (C) 2012 Elsevier Ltd. All rights reserved.