3-(2,4,5-三氟-3-甲基苯基)-3-氧代丙酸乙酯 | 112822-88-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 3-(2,4,5-三氟-3-甲基苯基)-3-氧代丙酸乙酯
• 英文名称: ethyl 2-(3-methyl-2,4,5-trifluoro)benzoylacetate
• 英文别名: ethyl 2-(2,4,5-trifluoro-3-methylbenzoyl)acetate；ethyl 2,4,5-trifluoro-3-methylbenzoylacetate；Ethyl 3-(2,4,5-trifluoro-3-methylphenyl)-3-oxopropanoate；ethyl 3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate
• CAS: 112822-88-5
• 化学式: C₁₂H₁₁F₃O₃
• 分子量: 260.213
• InChiKey: FTINRPRTRKCTHJ-UHFFFAOYSA-N

物化性质

• 熔点：
  38-39 °C(Solv: hexane (110-54-3))
• 沸点：
  306.3±37.0 °C(Predicted)
• 密度：
  1.282±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  43.4
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 海关编码：
  2918300090

反应信息

• 作为反应物：
  描述：

  3-(2,4,5-三氟-3-甲基苯基)-3-氧代丙酸乙酯 生成 ethyl 2-(2,4,5-trifluoro-3-methylbenzoyl)-3-ethylaminoacrylate
  参考文献：
  名称：

  MASUZAWA, KUNIYOSHI;SUZUE, SEIGO;HIRAI, KEIJI;ISHIZAKI, TAKAYOSHI

  摘要：

  DOI：
• 作为产物：
  描述：

  diethyl 2-(2,4,5-trifluoro-3-methylbenzoyl)malonate 在 对甲苯磺酸 作用下， 以 水 为溶剂， 生成 3-(2,4,5-三氟-3-甲基苯基)-3-氧代丙酸乙酯
  参考文献：
  名称：

  Quinolonecarboxylic acid derivatives and their preparation

  摘要：

  以下公式的喹诺酮羧酸衍生物，其中R表示直链或支链低碳链烷基，R.sup.1表示具有3至6个碳原子的环烷基，直链或支链低碳链烷基，卤代烷基，烯基，羟基烷基，低碳链胺基或取代或未取代的苯基，R.sup.2表示氢，卤素，硝基或氨基，X表示卤素，Z表示卤素，氮杂环丙氧基，吡咯啉基，哌啶基，吗啉基，硫代吗啉基，哌嗪基或同源哌嗪基，其具有以下公式，(这里，n为1或2，R.sup.3表示氢，低碳链烷基，低酰基，酰氧羟基羰基或苄基，R.sup.4和R.sup.5分别表示氢，低碳链烷基，氨基烷基，羟基烷基或苯基)，或具有以下公式的吡咯啉基或哌啶基，(这里，k为0、1或2，l为0、1或2，m为0或1，R.sup.6表示氢，低碳链烷基或羟基，R.sup.7表示氢，低碳链烷基，卤代烷基或羟基烷基，R.sup.8表示氢，低碳链烷基，低酰基，烷氧羧基或苄基)，其水合物和药学上可接受的酸盐或碱盐可用作抗菌剂。

  公开号：

  US04894458A1

文献信息

• Pyridonecarboxylic acid derivatives or their salts and antibacterial
  申请人：Wakunaga Pharmaceuticals Co., Ltd.

  公开号：US05998436A1

  公开（公告）日：1999-12-07

  A pyridonecarboxylic acid derivative represented by the following general formula (1): ##STR1## [wherein R.sup.1 represents hydrogen atom or a carboxyl protective group; R.sup.2 represents hydroxyl group, a lower alkoxy group, or a substituted or unsubstituted amino group; R.sup.3 represents hydrogen atom or a halogen atom; R.sup.4 represents hydrogen atom or a halogen atom; R.sup.5 represents a halogen atom or an optionally substituted saturated cyclic amino group; R.sup.6 represents hydrogen atom, a halogen atom, nitro group, or an optionally protected amino group; X, Y and Z may be the same or different and respectively represent nitrogen atom, --CH.dbd. or --CR.sup.7 .dbd. (wherein R.sup.7 represents a lower alkyl group, a halogen atom, or cyano group) (with the proviso that at least one of X, Y and Z represent the nitrogen atom), and W represents nitrogen atom or --CR.sup.8 .dbd. (wherein R.sup.8 represents hydrogen atom, a halogen atom, or a lower alkyl group)] or its salt, as well as an antibacterial agent containing such compound are provided.

  一种吡啶酮羧酸衍生物，由以下通式（1）表示： ##STR1## [其中R1表示氢原子或羧基保护基团；R2表示羟基、低级烷氧基或取代或未取代的氨基；R3表示氢原子或卤素原子；R4表示氢原子或卤素原子；R5表示卤素原子或可选择性取代的饱和环状氨基；R6表示氢原子、卤素原子、硝基或可选择性保护的氨基；X、Y和Z可以相同或不同，分别表示氮原子、--CH＝或--CR7＝（其中R7表示低级烷基、卤素原子或氰基）（条件是X、Y和Z中至少有一个表示氮原子），W表示氮原子或--CR8＝（其中R8表示氢原子、卤素原子或低级烷基）]或其盐，以及含有此类化合物的抗菌剂。
• Pyridonecarboxylic acid derivatives or salts thereof and drugs
  申请人：Wakunaga Pharmaceutical Co., Ltd.

  公开号：US06136823A1

  公开（公告）日：2000-10-24

  The invention relates to pyridonecarboxylic acid derivatives represented by the general formula (1): ##STR1## wherein R.sup.1 is --OH, a carboxy-protecting group or (alkyl)amino group, R.sup.2 is H, or --NO.sub.2, (protected) amino, (protected) hydroxyl, lower alkyl or lower alkoxyl group, R.sup.3 is a halogen atom, H, or --NO.sub.2, lower alkyl, lower alkoxyl or amino group, R.sup.4 is an azido, (substituted) hydrazino, (substituted) amino, lower alkoxyl or hydroxyl group, R.sup.5, R.sup.6 and R.sup.7 are independently H, --NO.sub.2, halogen atom or lower alkyl group, R.sup.8 is a --NO.sub.2, (substituted) amino, --OH or lower alkoxyl group, A is N or C--R.sup.12, in which R.sup.12 is H, halogen atom, or (substituted) lower alkyl, lower alkenyl, lower alkynyl, lower alkoxyl, lower alkylthio or nitro group, and B is N or C--R.sup.13, in which R.sup.13 is H or halogen atom, or salts thereof, and medicine comprising such a compound as an active ingredient. The derivatives or the salts thereof exhibit excellent antibacterial action and peroral absorbability, scarcely cause side effects, and are easy of synthesis.

  该发明涉及由通式（1）表示的吡啶酮羧酸衍生物：##STR1##其中R.sup.1为--OH、羧保护基团或（烷基）氨基团，R.sup.2为H或--NO.sub.2、（保护）氨基、（保护）羟基、较低烷基或较低烷氧基团，R.sup.3为卤素原子、H或--NO.sub.2、较低烷基、较低烷氧基或氨基团，R.sup.4为偶氮基、（取代）叠氮基、（取代）氨基、较低烷氧基或羟基团，R.sup.5、R.sup.6和R.sup.7独立地为H、--NO.sub.2、卤素原子或较低烷基团，R.sup.8为--NO.sub.2、（取代）氨基、--OH或较低烷氧基团，A为N或C--R.sup.12，其中R.sup.12为H、卤素原子或（取代）较低烷基、较低烯基、较低炔基、较低烷氧基、较低硫代烷基或硝基团，B为N或C--R.sup.13，其中R.sup.13为H或卤素原子，或其盐，以及包括此类化合物作为活性成分的药物。这些衍生物或其盐表现出优异的抗菌作用和口服吸收性，几乎不会引起副作用，并且易于合成。
• NOVEL PYRIDONECARBOXYLIC ACID DERIVATIVE OR SALT THEREOF
  申请人：WAKUNAGA PHARMACEUTICAL CO., LTD.

  公开号：US20190276407A1

  公开（公告）日：2019-09-12

  A pyridonecarboxylic acid derivative or a salt thereof is represented by Formula (1), where R 1 is hydrogen, a halogen atom, a lower alkyl group, or an amino group; R 2 is —NH—R 6 , where R 6 is hydrogen, a lower alkyl group, an amino lower alkyl group, or the like; —O—R 7 , where R 7 is hydrogen, a lower alkyl group, or the like; —(CH 2 ) m —R 8 , where R 8 is an amino group or the like, m is 1, 2, 3 or 4; or a cyclic amino group of Formula (2), where Y represents NH or C—R 9a R 9b , where R 9a and R 9b are each independently hydrogen, a lower alkyl group, an amino group, a lower alkyl amino group, or the like; n and p are 1 or 2; R 3 is hydrogen, a halogen atom, a lower alkyl group, or the like; R 4 is hydrogen or a carboxyl group-protecting group; and R 5 is hydrogen or a hydroxyl group-protecting group.

  化合物或其盐可由以下式（1）表示，其中R1是氢、卤素原子、低烷基或氨基；R2是—NH—R6，其中R6是氢、低烷基、氨基低烷基或类似物；—O—R7，其中R7是氢、低烷基或类似物；—(CH2)m—R8，其中R8是氨基或类似物，m为1、2、3或4；或由以下式（2）的环状氨基团表示，其中Y代表NH或C—R9aR9b，其中R9a和R9b各自独立地是氢、低烷基、氨基、低烷基氨基或类似物；n和p为1或2；R3是氢、卤素原子、低烷基或类似物；R4是氢或羧基保护基团；R5是氢或羟基保护基团。
• Spiro compound
  申请人：Daiichi Seiyaku Co., Ltd.

  公开号：US05286723A1

  公开（公告）日：1994-02-15

  The present invention relates to spiro compounds of general formula I: ##STR1## wherein the substituents are herein below defined. The present invention relates to antibacterial spiro compounds which are of value as drugs for humans, veterinary drugs or drugs for use in fish culture or as preservatives, and to antibacterial compositions containing one or more of the same compounds as active ingredients.

  本发明涉及通式I的螺环化合物：##STR1##其中取代基如下定义。本发明涉及具有抗菌作用的螺环化合物，可作为人类药物、兽药或用于鱼类养殖的药物，或作为防腐剂，以及含有同一化合物中一种或多种作为活性成分的抗菌组合物。
• Pyridonecarboxylic acid derivatives or salts thereof and antibacterial agents containing the same as the active ingredient
  申请人：Wakunaga Pharmaceutical Co., Ltd.

  公开号：US06211375B1

  公开（公告）日：2001-04-03

  A novel pyridonecarboxylic acid derivative or its salt exhibiting satisfactory antibacterial activities, intestinal absorption, metabolic stability, and reduced side effects, in particular, phototoxicity and cytotoxicity, as well as an antibacterial agent containing such pyridonecarboxylic acid derivative or its salt are provided. For such an object, a pyridonecarboxylic acid derivative represented by the following formula (1): (wherein R1 represents hydrogen atom, a halogen atom or a lower alkyl group; R2 represents hydrogen atom or a lower alkyl group; R3 represents substituted or unsubstituted amino group or hydroxyl group; and R4 represents hydrogen atom, a lower alkyl group, amino group or nitro group) or its salt is provided.

  本发明提供了一种新的吡啶酮羧酸衍生物或其盐，该衍生物表现出令人满意的抗菌活性、肠道吸收性、代谢稳定性和减少副作用，特别是光毒性和细胞毒性，以及含有这种吡啶酮羧酸衍生物或其盐的抗菌剂。对于这样的对象，提供了由以下式（1）表示的吡啶酮羧酸衍生物或其盐：（其中R1表示氢原子、卤原子或较低的烷基；R2表示氢原子或较低的烷基；R3表示取代或未取代的氨基或羟基；R4表示氢原子、较低的烷基、氨基或硝基）。