{2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(p-methoxybenzyloxy)decanyloxy}acetic acid | 1399581-77-1

• 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: {2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(p-methoxybenzyloxy)decanyloxy}acetic acid
• CAS: 1399581-77-1
• 化学式: C₂₀H₁₆F₁₆O₅
• 分子量: 640.318
• InChiKey: VOUFSKSCBOBJJG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  41.0
• 可旋转键数：
  16.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  64.99
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  对硝基苯酚 、 {2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(p-methoxybenzyloxy)decanyloxy}acetic acid 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 以49%的产率得到p-nitrophenyl {2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(p-methoxybenzyloxy)decanyloxy}acetate
  参考文献：
  名称：

  Exploration of the binding proteins of perfluorooctane sulfonate by a T7 phage display screen

  摘要：

  Perfluorooctane sulfonate (PFOS) is a pollutant widely found throughout nature and is toxic to animals. We created a PFOS analogue on a polyethylene glycol polyacrylamide copolymer and isolated peptides that preferentially bound the PFOS analogue using a T7 phage display system. Bioinformatic analysis using the FASTAskan program on the RELIC bioinformatics server showed several human proteins that likely bound PFOS. Among them, we confirmed binding between PFOS and a recombinant soluble form of monocyte differentiation antigen CD14 (sCD14) by a surface plasmon biosensor. Furthermore, PFOS inhibited TNF-alpha production induced by the sCD14 in mouse macrophage RAW264.7 cells. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.05.016
• 作为产物：
  描述：

  4-甲氧基氯苄 在 potassium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 水 、 丙酮 为溶剂， 反应 99.0h， 生成 {2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-10-(p-methoxybenzyloxy)decanyloxy}acetic acid
  参考文献：
  名称：

  Exploration of the binding proteins of perfluorooctane sulfonate by a T7 phage display screen

  摘要：

  Perfluorooctane sulfonate (PFOS) is a pollutant widely found throughout nature and is toxic to animals. We created a PFOS analogue on a polyethylene glycol polyacrylamide copolymer and isolated peptides that preferentially bound the PFOS analogue using a T7 phage display system. Bioinformatic analysis using the FASTAskan program on the RELIC bioinformatics server showed several human proteins that likely bound PFOS. Among them, we confirmed binding between PFOS and a recombinant soluble form of monocyte differentiation antigen CD14 (sCD14) by a surface plasmon biosensor. Furthermore, PFOS inhibited TNF-alpha production induced by the sCD14 in mouse macrophage RAW264.7 cells. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.05.016