4-乙酰氨基硫酸菲 | 10066-90-7

• 物质功能分类: 化学试剂 - 有机试剂 - 多环化合物
• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 中文名称: 4-乙酰氨基硫酸菲
• 英文名称: Acetaminophen sulfate
• 英文别名: p-hydroxyacetanilide sulphate ester；4-acetamidophenylsulfate monoester；acetyl-4-aminophenol sulfate；4-acetamidophenylsulphate；Acetaminophen-O-sulfate；acetaminophen sulphate；(4-acetamidophenyl) hydrogen sulfate
• CAS: 10066-90-7
• 化学式: C₈H₉NO₅S
• 分子量: 231.229
• InChiKey: IGTYILLPRJOVFY-UHFFFAOYSA-N

物化性质

• 熔点：
  170°C (dec.)
• 密度：
  1.556±0.06 g/cm3(Predicted)
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  101
• 氢给体数：
  2
• 氢受体数：
  5

ADMET

代谢

非那西丁硫酸盐是非那西丁已知的人体代谢物。

Acetaminophen sulfate is a known human metabolite of acetaminophen.

来源:NORMAN Suspect List Exchange

反应信息

• 作为反应物：
  描述：

  4-乙酰氨基硫酸菲 在 氢氧化钾 作用下， 生成 4-乙酰氨基苯酚硫酸酯钾盐
  参考文献：
  名称：

  Ground state structures of sulfate monoesters and sulfamates reveal similar reaction coordinates for sulfuryl and sulfamyl transfer

  摘要：

  低温X射线晶体学确定的5种磺酸盐单酯和11种磺酰胺酯的结构/反应活性及结构/结构相关性揭示了相似的基态形变，这表明磺酰基和磺酰氨基转移具有相似的反应坐标。

  DOI：

  10.1039/b513712h
• 作为产物：
  描述：

  对乙酰氨基酚 反应 1.5h， 生成 4-乙酰氨基硫酸菲
  参考文献：
  名称：

  Monitoring in Situ Liver Metabolism in Rats Using Microdialysis. Comparison of Microdialysis Mass-Transport Model Predictions to Experimental Metabolite Generation Data

  摘要：

  The generation of metabolites from two model compounds, phenacetin and acetaminophen, included in the perfusion fluid of a microdialysis probe implanted into rat liver was studied. When 60 mu M phenacetin was included in the perfusion fluid using a flow rate of 1.0 mu L/min, acetaminophen and acetaminophen sulfate were recovered at concentrations that ranged between 0.4 and 1.6 mu M. Acetaminophen sulfate ([AS](gain)) diffused back into the microdialysis probe on a micromolar percentage basis of 8.9 +/- 2.4% (n = 3) when acetaminophen was passed through the probe at a concentration between 11 and 12 mu M. When 220-240 mu M acetaminophen was passed through the probe, the percentage of acetaminophen sulfate recovered was 4.8 +/- 1.4% (n = 3) (P < 0.1 compared to the 11 mu M group). No acetaminophen glucuronide was detected in the dialysate samples. A mathematical model that describes mass transport in microdialysis sampling was used to predict the concentration of metabolite that could be recovered into the dialysate after the loss of a substrate compound that undergoes metabolism; The model predicts a metabolite recovery of 23.6% using estimates for phenacetin metabolism and 21.5% using estimates for acetaminophen metabolism. The results presented here indicate that microdialysis has potential to be used to study local in situ metabolism and with further refinements of the microdialysis mass-transport model may be used to estimate in vivo metabolic formation rates.

  DOI：

  10.1021/js970288z

文献信息

• METHODS FOR SPECTRAL ANALYSIS AND THEIR APPLICATIONS: SPECTRAL REPLACEMENT
  申请人：Metabometrix Limited

  公开号：EP1348137A1

  公开（公告）日：2003-10-01
• Method for the identification of molecules and biomarkers using chemical, biochemical and biological data
  申请人：Nicholson K. Jeremy

  公开号：US20070043518A1

  公开（公告）日：2007-02-22

  This invention pertains generally to the field of multivariate statistics, and in particular to new methods for the analysis (e.g., chemometrics) of chemical, biochemical, and biological data, including, for example, spectral data, including but not limited to nuclear magnetic resonance (NMR) spectral data. These methods are useful, for example, in metabonomics, proteomics, transcriptomics, genomics, etc., and form a part of other methods, for example, methods for the identification of chemical species, methods for the identification of biomarkers that are useful in methods of classification, diagnosis, prognosis, etc.
• Injectable Liquid Paracetamol Formulation
  申请人：Munoz Faustino Huertas

  公开号：US20090215903A1

  公开（公告）日：2009-08-27

  The invention relates to an aqueous paracetamol solution for administration by means of infusion with a pH of between 4.5 and 6, containing at least one substance that can react with fenolates to produce the O-derivatives thereofor other co-ordination compounds. The injectable paracetamol solution has high stability, does not become coloured over time and has a minimum impurity content.
• INJECTABLE LIQUID PARACETAMOL FORMULATION
  申请人：ALTAN PHARMA LIMITED

  公开号：US20160199325A1

  公开（公告）日：2016-07-14

  The invention relates to an aqueous paracetamol solution for its use by perfusion with a pH between 4.5 and 6.0, comprising at least one substance that can react with phenolates giving rise to its O-derivatives or other coordination compounds. The injectable paracetamol solution of the present invention has high stability, does not develop color over time and has a minimal content of impurities.
• CORROSION INHIBITOR COMPOSITIONS AND METHODS OF USING SAME
  申请人：Ecolab USA Inc.

  公开号：US20170306504A1

  公开（公告）日：2017-10-26

  Disclosed are methods for inhibiting the corrosion of metal containments such as carbon-steel pipes used in oil recovery processes, the methods comprising adding urine and/or compositions comprising urine to water sources to form corrosion inhibitor compositions, and contacting metal containments with the corrosion inhibitor compositions. The water sources are for example aqueous solutions that are corrosive to metal containments such as carbon-steel pipes. Compositions comprising urine that provide reduced corrosion or corrosion inhibition are also described. Metal containment assemblages comprising corrosion inhibitor compositions and a metal containment are also described.