2-(三氟乙酰基)苯甲酸 | 203124-56-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(三氟乙酰基)苯甲酸
• 英文名称: 2-(2,2,2-trifluoroacetyl)benzoic acid
• CAS: 203124-56-5
• 化学式: C₉H₅F₃O₃
• 分子量: 218.132
• InChiKey: GEHWIGQIDDOODZ-UHFFFAOYSA-N

物化性质

• 沸点：
  294.7±40.0 °C(Predicted)
• 密度：
  1.455±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  54.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-(三氟乙酰基)苯甲酸 在 potassium tert-butylate 、 一水合肼 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 2.0h， 生成 2-amino-4-(trifluoromethyl)phthalazin-1(2H)-one
  参考文献：
  名称：

  POTASSIUM CHANNEL MODULATORS

  摘要：

  本文披露了具有以下结构的KCNQ钾通道调节剂（I）： 其中环Z 1 ，R 1 ，p，R 3 和R 4 如规范中所定义。还描述了包含这些化合物的组合物；以及使用这些化合物和组合物治疗疾病和疾病的方法。

  公开号：

  US20110124642A1
• 作为产物：
  描述：

  2-(2-Methyl-5-nitroimidazol-1-yl)ethyl 2-(2,2,2-trifluoroacetyl)benzoate 在 hydroxide 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 甲硝唑 、 2-(三氟乙酰基)苯甲酸
  参考文献：
  名称：

  Prodrugs — Part 2. Acylbenzoate esters of metronidazole

  摘要：

  DOI：

  10.1016/s0223-5234(97)89643-2

文献信息

• Reactions of Carbonyl Compounds in Basic Solutions. Part 30.1 The Effect of 2-Formyl, 2,6-Diformyl and 2-Trifluoroacetyl Substituents on the Alkaline and Neutral Hydrolysis of Methyl Benzoate and Phenyl Acetate
  作者：Keith Bowden、Jamshid Izadi、Sarah L. Powell

  DOI：10.1039/a703218h

  日期：——

  alkaline hydrolysis of methyl 2-formyl-, 2,6-diformyl- and 2-trifluoroacetyl-benzoates and for the alkaline and neutral hydrolysis of 2-formyl-, 2,6-diformyl-4-methyl- and 2-trifluoroacetyl-phenyl acetates in water at several temperatures: the relative rates of hydrolysis and activation parameters demonstrate neighbouring group participation by the acyl-carbonyl groups in the ester hydrolysis.

  测量2-甲酰基-，2,6-二甲酰基-和2-三氟乙酰基-苯甲酸甲酯的碱性水解速率以及2-甲酰基-，2,6-二甲酰基-4-甲基-的酸和中性水解速率系数。和2-三氟乙酰基苯乙酸酯在水中的几个温度：相对水解速率和活化参数表明酯水解中酰基羰基参与了相邻基团的反应。
• Potassium channel modulators
  申请人：Brown Brian S.

  公开号：US08629143B2

  公开（公告）日：2014-01-14

  Disclosed herein are KCNQ potassium channels modulators of formula (I) wherein ring Z1, R1, p, R3, and R4 are as defined in the specification. Compositions comprising such compounds; and methods for treating conditions and disorders using such compounds and compositions are also described.

  本文揭示了式(I)的KCNQ钾通道调节剂，其中环Z1、R1、p、R3和R4如规范中所定义。还描述了包含这些化合物的组合物；以及使用这些化合物和组合物治疗疾病和疾病的方法。
• Discovery of Potent, Orally Bioavailable Phthalazinone Bradykinin B1 Receptor Antagonists
  作者：Kaustav Biswas、Tanya A. N. Peterkin、Marian C. Bryan、Leyla Arik、Sonya G. Lehto、Hong Sun、Feng-Yin Hsieh、Cen Xu、Robert T. Fremeau、Jennifer R. Allen

  DOI：10.1021/jm200808v

  日期：2011.10.27

  The bradykinin B1 receptor is rapidly induced upon tissue injury and inflammation, stimulating the production of inflammatory mediators resulting in plasma extravasation, leukocyte trafficking, edema, and pain. We have previously reported on sulfonamide and sulfone-based B1 antagonists containing a privileged bicyclic amine moiety leading to potent series of 2-oxopiperazines. The suboptimal pharmacokinetics and physicochemical properties of the oxopiperazine sulfonamides led us to seek B1 antagonists with improved druglike properties. Using a pharmacophore model containing a bicyclic amine as anchor, we designed a series of amide antagonists with targeted physicochemical properties. This approach led to a novel series of potent phthalazinone B1 antagonists, where we successfully replaced a sulfonamide acceptor with a cyclic carbonyl unit. SAR studies revealed compounds with subnanomolar B1 binding affinity. These compounds demonstrate excellent cross-species PK properties with high oral bioavailability and potent activity in a rabbit biochemical challenge pharmacodynamic study.
• PYRROLO [2, 3 -D]PYRIMIDINE DERIVATIVES AS INHIBITORS OF TROPOMYOSIN- RELATED KINASES
  申请人：Pfizer Limited

  公开号：EP2694509A1

  公开（公告）日：2014-02-12
• SMALL MOLECULE COMPOUNDS AS BROAD-SPECTRUM INHIBITORS OF METALLO-BETA-LACTAMASES
  申请人：Song Yongcheng

  公开号：US20120329842A1

  公开（公告）日：2012-12-27

  The present invention concerns methods and/or compositions for treatment and/or prevention of bacterial infection wherein the bacteria has at least one metallo-β-lactamase. The bacteria are provided with an inhibitor of the metallo-β-lactamase, for example in conjunction with an antibiotic that targets the bacteria. The bacteria may be a drug-resistant strain or susceptible to becoming a drug-resistant strain. In specific embodiments, the bacteria is Pseudomonas or Acinetobacter spp.