2-(4-Isopropylbenzyloxy)benzoesaeure | 52803-73-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 2-(4-Isopropylbenzyloxy)benzoesaeure
• 英文别名: 2-[(4-Propan-2-ylphenyl)methoxy]benzoic acid
• CAS: 52803-73-3
• 化学式: C₁₇H₁₈O₃
• 分子量: 270.328
• InChiKey: IANQOCMNFAKHAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(4-Isopropylbenzyloxy)benzoesaeure 、 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 4-methylbenzenesulfonate 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以67.54%的产率得到2-(2-methyl-5-nitro-1H-imidazol-1-yl)-ethyl 2-((4-isopropylbenzyl)oxy)benzoate
  参考文献：
  名称：

  Design, synthesis and molecular docking of salicylic acid derivatives containing metronidazole as a new class of antimicrobial agents

  摘要：

  A series of novel salicylic acid derivatives containing metronidazole as Staphylococcus aureus Tyrosyl-tRNA synthetase (TyrRS) inhibitors have been synthesized and evaluated their biology activities as potential antibacterial agents. Among these compounds, compound 5r exhibited the most potent antibacterial activity against Gram-positive (S. aureus ATCC 6538 and Bacillus subtilis ATCC 6633) and Gram-negative (Escherichia coli ATCC 35218 and Pseudomonas aeruginosa ATCC 13525) with MICs of 0.39-1.57 mu g/mL and showed the most potent S. aureus Tyrosyl-tRNA synthetase inhibitory with 2.3 mu M. Docking simulation was performed to insert compound 5r into the crystal structure of S. aureus Tyrosyl-tRNA synthetase active site to determine the probable binding model. These results suggested that compound 5r may be a promising antibacterial agent. (c) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.07.075
• 作为产物：
  描述：

  对异丙基溴苄 在 potassium carbonate 、 sodium hydroxide 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 6.0h， 生成 2-(4-Isopropylbenzyloxy)benzoesaeure
  参考文献：
  名称：

  Design, synthesis and molecular docking of salicylic acid derivatives containing metronidazole as a new class of antimicrobial agents

  摘要：

  A series of novel salicylic acid derivatives containing metronidazole as Staphylococcus aureus Tyrosyl-tRNA synthetase (TyrRS) inhibitors have been synthesized and evaluated their biology activities as potential antibacterial agents. Among these compounds, compound 5r exhibited the most potent antibacterial activity against Gram-positive (S. aureus ATCC 6538 and Bacillus subtilis ATCC 6633) and Gram-negative (Escherichia coli ATCC 35218 and Pseudomonas aeruginosa ATCC 13525) with MICs of 0.39-1.57 mu g/mL and showed the most potent S. aureus Tyrosyl-tRNA synthetase inhibitory with 2.3 mu M. Docking simulation was performed to insert compound 5r into the crystal structure of S. aureus Tyrosyl-tRNA synthetase active site to determine the probable binding model. These results suggested that compound 5r may be a promising antibacterial agent. (c) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2015.07.075

文献信息

• COSMETIC COMPOSITION
  申请人：Knappe Thorsten

  公开号：US20100028272A1

  公开（公告）日：2010-02-04

  A cosmetic agent, in particular a styling agent, containing, in a cosmetically acceptable carrier, a) at least one copolymer A made of at least one monomer A1 selected from acrylic acid, methacrylic acid, acrylic acid alkyl esters, and methacrylic acid alkyl esters, and at least one amphoteric monomer A2 selected from (meth)acryloylalkylbetaines of formula (A2-I) and (meth)acryloylalkylamine oxides of formula (A2-II), such that in formula (A2-I) and in formula (A2-II), R 1 denotes H or CH 3 , R 2 and R 3 , mutually independently in each case, denote optionally branched C 1-10 alkyl, and n denotes an integer from 1 to 20, and b) at least one film-forming and/or setting amphoteric polymer B different from copolymer A; and use of the agents for the temporary deformation of hairs.

  一种化妆品剂，特别是一种造型剂，包含在一种在化妆上可接受的载体中，a) 至少一种由至少一种从丙烯酸、甲基丙烯酸、丙烯酸烷基酯和甲基丙烯酸烷基酯中选择的单体A1制成的共聚物A，以及至少一种从式（A2-I）的（甲基）丙烯酰烷基甜菜碱和式（A2-II）的（甲基）丙烯酰烷基胺氧中选择的两性单体A2，使得在式（A2-I）和式（A2-II）中，R1代表H或CH3，R2和R3，在每种情况下相互独立地表示可选的支链C1-10烷基，n代表1到20之间的整数，以及b) 至少一种与共聚物A不同的成膜和/或固定两性聚合物B；以及使用这些剂对头发进行暂时变形。
• [DE] CHROMON-KOMPLEXE<br/>[EN] CHROMONE COMPLEXES<br/>[FR] COMPLEXES DE CHROMONE
  申请人：MERCK PATENT GMBH

  公开号：WO2005097772A1

  公开（公告）日：2005-10-20

  Die Erfindung betrifft Komplexe bestimmter Chromon-Derivate, Zubereitungen, die solche Derivate enthalten, entsprechende Verfahren zur Herstellung der Chromon-Derivate bzw. von diese enthaltenden Zubereitungen und deren Verwendung, insbesondere zur Pflege, Konservierung oder Verbesserung des allgemeinen Zustandes der Haut oder Haare.

  这项发明涉及特定的色酮衍生物复合物，含有这些衍生物的制剂，制备色酮衍生物或含有这些衍生物的制剂的相应方法以及它们的用途，特别是用于皮肤或头发的护理、保养或改善整体状态。
• [DE] CHROMEN-4-ON-DERIVATE<br/>[EN] CHROMEN-4-ONE DERIVATIVES<br/>[FR] DERIVES DE CHROMENE-4-ONE
  申请人：MERCK PATENT GMBH

  公开号：WO2005019197A1

  公开（公告）日：2005-03-03

  Die Erfindung betrifft Verbindungen ausgewählt aus den Verbindungen der Formeln (Ia)-(Ic) und deren Herstellung und Verwendung in Kosmetik und Dermatologie.

  该发明涉及选自以下化合物的连接（Ia）-（Ic）的制备和在化妆品和皮肤科中的使用。
• Conjugate, its preparation and use
  申请人：——

  公开号：US20020150600A1

  公开（公告）日：2002-10-17

  The invention relates to a conjugate which can be used for preparing dermatological and cosmetic compositions. The invention also relates to processes for preparing such conjugate and to its use.

  这项发明涉及一种可用于制备皮肤科和化妆品组合物的结合物。该发明还涉及制备这种结合物的过程以及其用途。
• SKIN TREATMENTS CONTAINING CARBOXYLIC ACID-SUBSTITUTED IDEBENONE DERIVATIVES AND METHODS OF PREPARATION AND USE THEREOF
  申请人：Diedrich Falko

  公开号：US20100086494A1

  公开（公告）日：2010-04-08

  The present invention relates to novel carboxylic acid-substituted idebenone derivatives, skin treatment compositions containing these carboxylic acid-substituted idebenone derivatives, methods of treating skin changes by topical application of these carboxylic acid-substituted idebenone derivatives, and their methods of synthesis. The carboxylic acid-substituted idebenone derivatives of the present invention are unexpectedly effective in treating skin, particularly with respect to skin tolerance. When included in a topical composition, the carboxylic acid-substituted idebenone derivatives of the present invention have an antioxidant effect that is useful in treating a skin change.

  本发明涉及新型羧酸取代的异维酚衍生物，含有这些羧酸取代的异维酚衍生物的皮肤治疗组合物，通过局部应用这些羧酸取代的异维酚衍生物治疗皮肤变化的方法，以及它们的合成方法。本发明的羧酸取代的异维酚衍生物在治疗皮肤方面具有出乎意料的有效性，尤其是在皮肤耐受性方面。当包含在局部组合物中时，本发明的羧酸取代的异维酚衍生物具有抗氧化作用，对于治疗皮肤变化是有用的。