methyl 2-[5-bromo-4-(3-hydroxythiolan-2-ylidenemethyl)-2-methoxyphenyl]propionate | 1012312-30-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: methyl 2-[5-bromo-4-(3-hydroxythiolan-2-ylidenemethyl)-2-methoxyphenyl]propionate
• 英文别名: methyl 2-[5-bromo-4-[(3-hydroxythiolan-2-ylidene)methyl]-2-methoxyphenyl]propanoate
• CAS: 1012312-30-9
• 化学式: C₁₆H₁₉BrO₄S
• 分子量: 387.294
• InChiKey: ACGOHSZLRBTXJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  22
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  81.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl 2-[5-bromo-4-(3-hydroxythiolan-2-ylidenemethyl)-2-methoxyphenyl]propionate 在 四(三苯基膦)钯 甲酸铵 、 三乙胺 作用下， 以 乙二醇二甲醚 为溶剂， 以72%的产率得到methyl 2-[4-(3-hydroxythiolan-2-ylidenemethyl)-2-methoxyphenyl]propionate
  参考文献：
  名称：

  Phenylacetic acid derivatives and pharmaceutical composition thereof

  摘要：

  公开号：

  EP2062884B1

文献信息

• NOVEL PHENYLACETIC ACID DERIVATIVE
  申请人：Kato Hideo

  公开号：US20100048666A1

  公开（公告）日：2010-02-25

  A compound represented by the formula (1) or a salt thereof ( represents a single bond, or a double bond; R 1 represents hydrogen atom, or an alkyl group; R 2 and R 3 represent hydrogen atom, or an alkyl group; R 4 and R 5 represent hydrogen atom, hydroxy group, an alkoxyl group, a halogen atom, or a mono- or di-alkyl-substituted amino group; R 6 represents hydrogen atom, cyano group, an alkoxycarbonyl group, or carboxy group; R 7 represents one or two of substituents on the benzene ring (the substituents are selected from hydrogen atom, a halogen atom, nitro group, cyano group, hydroxy group, amino group, an alkyl group, and an alkoxyl group); A represents a 5-membered or 6-membered non-aromatic heterocyclic ring containing one or two contiguous sulfur atoms (the sulfur atoms may independently form oxide); W represents oxo group, hydrogen atom, an alkyl group, hydroxy group, an alkoxyl group, or a halogen atom; and X represents oxygen atom, or sulfur atom), or a salt thereof, which has a superior suppressing action against prostaglandin E 2 production and is useful as an active ingredient of medicaments with reduced adverse reactions such as gastrointestinal disorders.

  化合物由式（1）或其盐所代表（表示单键或双键；R1代表氢原子或烷基；R2和R3代表氢原子或烷基；R4和R5代表氢原子、羟基、烷氧基、卤素原子或单取代或双取代的氨基基团；R6代表氢原子、氰基、烷氧羰基基团或羧基；R7代表苯环上的一或两个取代基（所述取代基从氢原子、卤素原子、硝基、氰基、羟基、氨基、烷基和烷氧基中选择）；A代表一个含有一个或两个相邻硫原子（所述硫原子可以独立形成氧化物）的5元或6元非芳香杂环环；W代表氧羰基、氢原子、烷基、羟基、烷氧基或卤素原子；X代表氧原子或硫原子），或其盐，具有卓越的抑制前列腺素E2生成作用，并且可用作具有减少胃肠道不良反应的药物的活性成分。
• Phenylacetic acid derivative
  申请人：Fuji Yakuhin Co., Ltd.

  公开号：US08148421B2

  公开（公告）日：2012-04-03

  A compound represented by the formula (1) or a salt thereof ( represents a single bond, or a double bond; R1 represents hydrogen atom, or an alkyl group; R2 and R3 represent hydrogen atom, or an alkyl group; R4 and R5 represent hydrogen atom, hydroxy group, an alkoxyl group, a halogen atom, or a mono- or di-alkyl-substituted amino group; R6 represents hydrogen atom, cyano group, an alkoxycarbonyl group, or carboxy group; R7 represents one or two of substituents on the benzene ring (the substituents are selected from hydrogen atom, a halogen atom, nitro group, cyano group, hydroxy group, amino group, an alkyl group, and an alkoxyl group); A represents a 5-membered or 6-membered non-aromatic heterocyclic ring containing one or two contiguous sulfur atoms (the sulfur atoms may independently form oxide); W represents oxo group, hydrogen atom, an alkyl group, hydroxy group, an alkoxyl group, or a halogen atom; and X represents oxygen atom, or sulfur atom), or a salt thereof, which has a superior suppressing action against prostaglandin E2 production and is useful as an active ingredient of medicaments with reduced adverse reactions such as gastrointestinal disorders.

  化合物的化学式为（1）或其盐（其中“-”表示单键或双键；R1表示氢原子或烷基；R2和R3表示氢原子或烷基；R4和R5表示氢原子、羟基、烷氧基、卤原子或单取代或双取代氨基基团；R6表示氢原子、氰基、烷氧羰基基团或羧基；R7表示苯环上的一个或两个取代基（所述取代基从氢原子、卤原子、硝基、氰基、羟基、氨基、烷基和烷氧基中选择）；A表示一种五元或六元非芳香杂环，其中包含一个或两个相邻的硫原子（所述硫原子可以独立形成氧化物）；W表示氧代基、氢原子、烷基、羟基、烷氧基或卤原子；X表示氧原子或硫原子），该化合物或其盐具有优异的抑制前列腺素E2产生的作用，并可作为药物的活性成分，具有减少胃肠道障碍等不良反应的优点。