4-硝基-3-[(1-氧代辛基)氧基]苯甲酸 | 55894-52-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-硝基-3-[(1-氧代辛基)氧基]苯甲酸
• 英文名称: 4-nitro-3-(octanoyloxy)-benzoic acid
• 英文别名: 4-nitro-3-(octanoyloxy)benzoic acid；3-octanoyloxy-4-nitrobenzoic acid；4-nitro-3-octanoyloxybenzoic acid；NOBA
• CAS: 55894-52-5
• 化学式: C₁₅H₁₉NO₆
• 分子量: 309.319
• InChiKey: VDCATWRTRISVBZ-UHFFFAOYSA-N

物化性质

• 熔点：
  146 - 148°C
• 溶解度：
  可溶于DMSO（高达25mg/ml）或乙醇（高达25mg/ml）。

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  109
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 储存条件：
  存储条件：2-8°C，干燥且密封。

反应信息

• 作为反应物：
  描述：

  4-硝基-3-[(1-氧代辛基)氧基]苯甲酸 在 H-Lys(H-Lys)-NHC₁₈H₃₇*3HCl Tris-HCl buffer 作用下， 以 二甲基亚砜 、 乙腈 为溶剂， 生成 辛酸 、 3-羟基-4-硝基苯甲酸
  参考文献：
  名称：

  Presenz, Pharmazie, 1996, vol. 51, # 10, p. 755 - 758

  摘要：

  DOI：
• 作为产物：
  描述：

  3-(2-bromohexanoyloxy)-4-nitrobenzoic acid 在 三羟甲基氨基甲烷盐酸盐 、 N,N-二异丙基乙胺 、 sodium chloride 、 calcium chloride 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 96.0h， 生成 4-硝基-3-[(1-氧代辛基)氧基]苯甲酸
  参考文献：
  名称：

  Evaluation of snake venom phospholipase A2: hydrolysis of non-natural esters

  摘要：

  Phospholipase A(2) from the rattlesnake Crotalus durissus terrificus was employed for the first time to test its enantioseletivity on the hydrolysis of different non-natural esters. It was observed that the structure of this small enzyme is restrictive in the choice of its lipase action with non-natural substrates. Two forms of the enzyme were used; free and as its cross-linked enzyme aggregate (CLEA). With all substrates, the free enzyme showed activity similar to the CLEA preparation. The advantage of the CLEA phospholipase is the possibility to reuse it in several consecutive reactions without a decrease of activity and selectivity with good but higher yields and ee than with the free enzyme.

  DOI：

  10.1590/s0103-50532011000200016

文献信息

• A new class of phospholipase A2 substrates: kinetics of the phospholipase A2 catalyzed hydrolysis of 3-(acyloxy)-4-nitrobenzoic acids
  作者：Wonhwa. Cho、Michael A. Markowitz、Ferenc J. Kezdy

  DOI：10.1021/ja00223a043

  日期：1988.7
• Markowitz, Michael A.; Seykora, John T.; Kezdy, F. J., Bulletin des Societes Chimiques Belges, 1985, vol. 94, # 11-12, p. 1033 - 1038
  作者：Markowitz, Michael A.、Seykora, John T.、Kezdy, F. J.

  DOI：——

  日期：——
• SALTS OF PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：EP1091958A1

  公开（公告）日：2001-04-18
• [EN] SALTS OF PAROXETINE<br/>[FR] SELS DE PAROXETINE
  申请人：SMITHKLINE BEECHAM PLC

  公开号：WO2000001692A1

  公开（公告）日：2000-01-13

  Piperidine compounds, processes for preparing them, pharmaceutical compositions comprising them and their use in therapy are disclosed.
• Evaluation of snake venom phospholipase A2: hydrolysis of non-natural esters
  作者：Renan A. S Pirolla、Paulo A Baldasso、Sérgio Marangoni、Paulo J. S Moran、José Augusto R Rodrigues

  DOI：10.1590/s0103-50532011000200016

  日期：——

  Phospholipase A(2) from the rattlesnake Crotalus durissus terrificus was employed for the first time to test its enantioseletivity on the hydrolysis of different non-natural esters. It was observed that the structure of this small enzyme is restrictive in the choice of its lipase action with non-natural substrates. Two forms of the enzyme were used; free and as its cross-linked enzyme aggregate (CLEA). With all substrates, the free enzyme showed activity similar to the CLEA preparation. The advantage of the CLEA phospholipase is the possibility to reuse it in several consecutive reactions without a decrease of activity and selectivity with good but higher yields and ee than with the free enzyme.