O--glykolsaeure | 90843-76-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: O--glykolsaeure
• 英文别名: O-(Phenylacetyl)-glykolsaeure；Phenylacetoxyacetic acid；2-(2-phenylacetyl)oxyacetic acid
• CAS: 90843-76-8
• 化学式: C₁₀H₁₀O₄
• 分子量: 194.187
• InChiKey: WRYJMEQATCHBRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-(N-羟基氨基)丙基膦酸酯 、 O--glykolsaeure 生成 3-[Hydroxy-(2-hydroxyacetyl)amino]propylphosphonic acid
  参考文献：
  名称：

  DE2733658

  摘要：

  公开号：
• 作为产物：
  描述：

  (苯基乙酰氧基) 乙酸乙酯 在 氢氧化钾 作用下， 生成 O--glykolsaeure
  参考文献：
  名称：

  309.碱水解O- acylglycollic酯。第一部分

  摘要：

  DOI：

  10.1039/jr9640001559

文献信息

• Intramolecular Triplet-Triplet Energy Transfer in Short Flexible Bichromophoric Amino Acids, Dipeptides and Carboxylic Acid Diester
  作者：Miroslav Zabadal、Dominik Heger、Petr Klán、Zdeněk Kříž

  DOI：10.1135/cccc20040776

  日期：——

  Efficiencies of the intramolecular triplet-triplet energy transfer (ITET) in various bichromophoric amino acids (glycine, valine, phenylalanine, and sarcosine), dipeptides (glycylglycine, phenylalanylphenylalanine), and a simple diester, with the benzoyl and naphthyl terminal groups serving as donor and acceptor, respectively, have been determined by the steady-state photokinetic measurements. The magnitude of the transfer rate constants (>10⁸ s^-1) and the number of bonds separating the chromophores (8 or 11 atoms) suggest a through-space exothermic exchange mechanism in all cases. The influence of interchromophore distance, the character of the connecting chain as well as of side chains, was evaluated. While the most efficient energy transfer was found in a flexible diester and in valine- and sarcosine-based molecules due to the steric effect of the side hydrocarbon groups, the benzyl groups in the phenylalanine and phenylalanylphenylalanine-based bichromophores had a suppressing effect on ITET. Rigidity of the peptide bond in short bichromophoric compounds causes that a large number of favorable geometries preexist already before excitation; thus the intramolecular processes are controlled by ground-state conformational distribution. Replacing this bond by a less rigid ester moiety would allow that certain unfavorable conformations may coil to favorable ones within the excited-state lifetime (a rotation-controlled photochemical model). Some conclusions were supported by a conformational search of the potential energy surface and molecular dynamics simulations.

  各种双色基氨基酸（甘氨酸、缬氨酸、苯丙氨酸和硫氨酸）、二肽（甘氨酰甘氨酸、苯丙氨酰苯丙氨酸）和一个简单的二酯的分子内三重态-三重态能量转移效率（ITET）通过稳态光动力学测量确定。传递速率常数的大小（>10^8 s^-1）和色团之间的键的数量（8或11个原子）表明在所有情况下都存在一种通过空间的放热交换机制。评估了色团间距离、连接链的性质以及侧链的影响。尽管在柔性二酯和以缬氨酸和硫氨酸为基础的分子中发现了最有效的能量转移，这是由于侧链烃基的立体效应，但苯丙氨酸和苯丙氨酰苯丙氨酸双色基色团中的苄基对ITET有抑制作用。短双色基化合物中肽键的刚性导致在激发之前已经存在大量有利的几何构型，因此分子内过程受基态构象分布控制。用较不刚性的酯基团取代这种键将允许在激发态寿命内某些不利的构象转变为有利的构象（一个受旋转控制的光化学模型）。通过对潜在能量表面的构象搜索和分子动力学模拟支持了一些结论。
• [EN] SUBSTITUTED AMINO PHENYLACETIC ACIDS, DERIVATIVES THEREOF, THEIR PREPARATION AND THEIR USE AS CYCLOOXYGENASE 2 (COX-2) INHIBITORS<br/>[FR] ACIDES AMINO PHENYLACETIQUES SUBSTITUES, DERIVES DE CEUX-CI, PROCEDE POUR LES PREPARER ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE CYCLOOXYGENASE 2 (COX-2)
  申请人：NOVARTIS AG

  公开号：WO2004048314A1

  公开（公告）日：2004-06-10

  Compounds of formula (I) wherein R is hydrogen, lower alkyl, (C3-C8)cycloalkyl, hydroxy, halo, lower alkoxy, trifluoromethoxy, trifluoromethyl or cyano; and A is biaryl, optionally substituted β-naphthyl, bicyclic heterocyclic aryl, (C3-C6)cycloalkylmonocyclic carbocyclic aryl, or (C5 or C6)cycloalkane fused-monocyclic carbocyclic aryl; pharmaceutically acceptable salts thereof, and pharmaceutically acceptable esters thereof; which are useful for the treatment of COX-2 dependent disorders.

  式(I)中R为氢、较低的烷基、(C3-C8)环烷基、羟基、卤素、较低的烷氧基、三氟甲氧基、三氟甲基或氰基；A为联苯、可选择地取代的β-萘基、双环杂环芳基、(C3-C6)环烷基单环碳环芳基，或(C5或C6)环烷烃融合的单环碳环芳基；其药学上可接受的盐，以及其药学上可接受的酯；用于治疗COX-2依赖性疾病。
• Certain phenylacetic acids and derivatives
  申请人：——

  公开号：US20040132769A1

  公开（公告）日：2004-07-08

  Compounds of formula (I) 1 wherein R is hydrogen, lower alkyl, (C 3 -C 6 )cycloalkyl, hydroxy, halo, lower alkoxy, trifluoromethoxy, trifluoromethyl or cyano; and A is biaryl, optionally substituted &bgr;-naphthyl, bicyclic heterocyclic aryl, (C 3 -C 6 )cycloalkylmonocyclic carbocyclic aryl, or (C 5 or C 6 )cycloalkane fused-monocyclic carbocyclic aryl; pharmaceutically acceptable salts thereof; and pharmaceutically acceptable esters thereof; which are useful for the treatment of COX-2 dependent disorders.

  化学式为(I)1的化合物，其中R为氢、低碳基、(C3-C6)环烷基、羟基、卤素、低烷氧基、三氟甲氧基、三氟甲基或氰基；而A为双芳基、可选取代的β-萘基、双环杂环芳基、(C3-C6)环烷基单环碳环芳基，或(C5或C6)环烷基融合的单环碳环芳基；其药学上可接受的盐和酯，可用于治疗COX-2依赖性疾病。
• Propylene polymer catalyst donor component
  申请人：Uhrhammer Roger

  公开号：US20080207972A1

  公开（公告）日：2008-08-28

  A solid, hydrocarbon-insoluble, catalyst component useful in polymerizing olefins containing magnesium, titanium, and halogen further contains an internal electron donor comprising a compound containing electron donating substituents with a structure: wherein D 1 and D 2 are selected individually from and R, R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 individually are hydrocarbon or substituted hydrocarbon groups containing 1 to 20 carbon atoms and R 2 , R 3 , R 4 , R 6 , and R 7 may be hydrogen; R 4 may be —NR 2 ; and wherein groups R 1 and R 2 , R 2 and R 3 , R 3 and R 4 , R 3 and R 5 , and groups R 6 and R 7 may be joined to form a cyclic structure.

  一种固体、烃类不溶性催化剂组分，适用于聚合含有镁、钛和卤素的烯烃，进一步包含一种内部电子给体，其包含一种化合物，其含有具有以下结构的电子给体取代基：其中D1和D2分别选自和，R、R2、R3、R4、R5、R6和R7分别是含有1至20个碳原子的烃基或取代烃基，其中R2、R3、R4、R6和R7可以是氢；R4可以是—NR2；以及其中基团R1和R2、R2和R3、R3和R4、R3和R5以及基团R6和R7可以连接形成环状结构。
• Phenylacetic Acid Derivatives
  申请人：Monovich Lauren G.

  公开号：US20130012585A1

  公开（公告）日：2013-01-10

  Compounds of formula (I) pharmaceutically acceptable salts thereof; and pharmaceutically acceptable esters thereof; which are useful for the treatment of COX-2 dependent disorders.

  化学式为(I)的化合物，其药学上可接受的盐；以及其药学上可接受的酯；这些化合物对于治疗COX-2依赖性疾病是有用的。