1,4-benzoquinone-2-carboxylate ion | 911387-54-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,4-benzoquinone-2-carboxylate ion
• 英文别名: benzoquinone-2-carboxylate；3,6-Dioxocyclohexa-1,4-diene-1-carboxylate
• CAS: 911387-54-7
• 化学式: C₇H₃O₄
• 分子量: 151.098
• InChiKey: DFAUCRRGILHLPG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  74.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  阿司匹林 在 potassium metaperiodate 、 Cu⁽²⁺⁾*2HO^(1-)*H₂IO₆^(2-)*H₃IO₆^(2-) 、 potassium nitrate 、 potassium hydroxide 作用下， 以 水 为溶剂， 反应 6.0h， 生成 1,4-benzoquinone-2-carboxylate ion 、 乙酸盐
  参考文献：
  名称：

  Osmium(VIII) catalysed and uncatalysed oxidation of aspirin drug by diperiodatocuprate(III) complex in aqueous alkaline medium: A mechanistic approach

  摘要：

  The kinetics of oxidation of a non-steroidal analgesic drug, aspirin (ASP) by diperiodatocuprate(III)(DPC) in the presence and absence of osmium(VIII) have been investigated at 298 K in alkaline medium at a constant ionic strength of 0.10 mol dm(-3) spectrophotometrically. The reaction showed a first-order in DPC] and less than unit order in [ASP] and [alkali] for both the osmium(VIII) catalysed and uncatalysed reactions. The order with respect to Os(VIII) concentration was unity. The effects of added products, ionic strength, periodate and dielectric constant have been studied. The stoichiometry of the reaction was found to be 1:4 (ASP:DPC) for both the cases. The main oxidation product of aspirin was identified by spot test, IR, NMR and GC-MS. The reaction constants involved in the different steps of the mechanisms were calculated for both reactions. Activation parameters with respect to slow step of the mechanisms were computed and discussed for both the cases. The thermodynamic quantities were also determined for both reactions. The catalytic constant (K-C) was also calculated for catalysed reaction at different temperatures and the corresponding activation parameters were determined. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.01.014

文献信息

• Os(VIII)/Ru(III) catalysed oxidation of aspirin drug by a new oxidant, diperiodatoargentate(III) in aqueous alkaline medium: A comparative kinetic study
  作者：Chanabasayya V. Hiremath、T.S. Kiran、Sharanappa T. Nandibewoor

  DOI：10.1016/j.molcata.2005.12.018

  日期：2006.4

  The kinetics of Os(VIII) and Ru(III) catalysed oxidation of anti-pyretic drug, aspirin by diperiodatoargentate(III) (DPA) in alkaline medium at 298 K and a constant ionic strength of 0.10 mol dm−3 was studied spectrophotometrically. The oxidation products in both the cases are 1,4-benzoquinone2-carboxylate ion and Ag(I). The stoichiometry is the same in both the catalysed reactions i.e., [aspirin]:[DPA] = 1:2

  Os（VIII）和Ru（III）的动力学在298 K和碱性离子强度为0.10 mol dm -3的条件下，在碱性介质中由二硬脂酸双胍（III）（DPA）催化了去热药阿司匹林的氧化。用分光光度法进行了研究。在两种情况下，氧化产物都是1，4-苯醌2-羧酸根离子和Ag（I）。两种催化反应的化学计量均相同，即[阿斯匹林]：[DPA] = 1：2。该反应在Os（VIII）/ Ru（III）和[DPA]中为一级，在[ASP]和[碱]中均小于单元级。已证明在碱性介质中的氧化反应是通过Os（VIII）/ Ru（III）-阿司匹林复合物进行的，该复合物在速率确定步骤中进一步与一分子DPA反应，随后进行其他快速步骤以生成产物。主要产品通过现场测试，IR，NMR和GC-MS鉴定。计算该机理的不同步骤中涉及的反应常数。催化常数（K c还计算了在不同温度下的两种催化反应的）。从log K c相对于1 / T的曲线图