2-bromo-1-(4-hydroxyphenyl)pentan-1-one | 750646-76-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-bromo-1-(4-hydroxyphenyl)pentan-1-one
• 英文别名: α-bromo-1-(4-hydroxyphenyl)-1-pentanone
• CAS: 750646-76-5
• 化学式: C₁₁H₁₃BrO₂
• 分子量: 257.127
• InChiKey: XUEHFPYMCBCVNF-UHFFFAOYSA-N

物化性质

• 沸点：
  362.4±17.0 °C(Predicted)
• 密度：
  1.409±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-bromo-1-(4-hydroxyphenyl)pentan-1-one 在 potassium carbonate 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.5h， 生成 tert-butyl 2-(4-(2-(pyrrolidin-1-yl)pentanoyl)phenoxy)acetate
  参考文献：
  名称：

  IMMUNOASSAY FOR PYRROLIDINOPHENONES

  摘要：

  该发明提供了一种改进的免疫测定方法，用于检测和测定基于哌哆利啶酮类设计药物在头发和生物液体（尿液、血液和口腔液）中的含量。通用的免疫测定方法基于新颖的、亚家族特异性抗体，显示出惊人的灵敏度。该发明进一步描述了包含特异于哌哆利啶酮类化合物的抗体的底物。还描述了从中获得抗体的新颖免疫原以及包含本发明抗体的试剂盒。

  公开号：

  US20160097783A1
• 作为产物：
  描述：

  4-羟基苯戊酮 在 溴 、 溶剂黄146 作用下， 以25.59 g的产率得到2-bromo-1-(4-hydroxyphenyl)pentan-1-one
  参考文献：
  名称：

  IMMUNOASSAY FOR PYRROLIDINOPHENONES

  摘要：

  该发明提供了一种改进的免疫测定方法，用于检测和测定基于哌哆利啶酮类设计药物在头发和生物液体（尿液、血液和口腔液）中的含量。通用的免疫测定方法基于新颖的、亚家族特异性抗体，显示出惊人的灵敏度。该发明进一步描述了包含特异于哌哆利啶酮类化合物的抗体的底物。还描述了从中获得抗体的新颖免疫原以及包含本发明抗体的试剂盒。

  公开号：

  US20160097783A1

文献信息

• Synthesis and Crystal Structure of 2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole Ethanol Solvate 0.25 Hydrate
  作者：Li-Min He、Ai-Xi Hu、Gao Cao、Jiao Ye

  DOI：10.1007/s10870-010-9847-y

  日期：2011.2

  2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole was synthesized by the reaction of α-bromo-1-(4-hydroxyphenyl)-1-pentone with thiourea. The crystal structure of its ethanol solvate 0.25 hydrate, C12H14N2OS···C2H5OH···0.25·H2O, was determined by X-ray diffraction analysis. The crystal belongs to monoclinic system, space group C2/c with a = 20.9046(10), b = 10.1057(5), c = 30.0017(15) Å, β = 105.5850(10)°, Z = 8, M r = 569.77, V = 6105.0(5) Å3, D c = 1.240 g/cm3, μ = 0.214 mm−1, F(000) = 2440, the final R = 0.0598 and wR = 0.1825 for 5,911 observed reflections [I > 2σ(I)]. Compound (1) is composed by two non-coplanar ring systems of phenol and thiazole. The structure displays extensive O–H···N, N–H···O and O–H···O intermolecular hydrogen bonds. 2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole was synthesized by the reaction of α-bromo-1-(4-hydroxyphenyl)-1-pentone with thiourea and the crystal structure of its ethanol solvate 0.25 hydrate, C12H14N2OS···C2H5OH···0.25·H2O, was determined by X-ray diffraction analysis.

  2-氨基-4-(4-羟基苯基)-5-丙基噻唑由α-溴-1-(4-羟基苯基)-1-戊酮与硫脲反应合成。其乙醇溶剂化物0.25水合物的晶体结构（C12H14N2OS·C2H5OH·0.25·H2O）通过X射线衍射分析确定。该晶体属于单斜晶系，空间群为C2/c，a = 20.9046(10)，b = 10.1057(5)，c = 30.0017(15) Å，β = 105.5850(10)°，Z = 8，M r = 56
• IMPROVED IMMUNOASSAY FOR PYRROLIDINOPHENONES
  申请人：Randox Laboratories Ltd.

  公开号：EP3002592A1

  公开（公告）日：2016-04-06

  The current invention provides an improved immunoassay for the detection and determination of pyrrolidinophenone based designer drugs in biological fluids (Urine, Blood, Oral fluid and Hair). The generic immunoassay is underpinned by novel, subfamily-specific antibodies which display surprising sensitivity. The invention further describes substrates comprising an antibody that is specific to compounds of the pyrrolidinophenone family. Also described are the novel immunogens from which the antibodies are derived and kits incorporating the antibodies of the current invention.

  本发明提供了一种改进的免疫测定法，用于检测和测定生物液体（尿液、血液、口服液和毛发）中的吡咯烷酮类特效药。这种通用免疫分析法以新型亚族特异性抗体为基础，显示出惊人的灵敏度。本发明进一步描述了包含对吡咯烷酮家族化合物具有特异性的抗体的底物。本发明还描述了衍生抗体的新型免疫原和包含本发明抗体的试剂盒。
• US9671415B2
  申请人：——

  公开号：US9671415B2

  公开（公告）日：2017-06-06
• IMMUNOASSAY FOR PYRROLIDINOPHENONES
  申请人：RANDOX LABORATORIES LIMITED

  公开号：US20160097783A1

  公开（公告）日：2016-04-07

  The current invention provides an improved immunoassay for the detection and determination of pyrrolidinophenone based designer drugs in hair and biological fluids (urine, blood, and oral fluid). The generic immunoassay is underpinned by novel, sub-family-specific antibodies, which display surprising sensitivity. The invention further describes substrates comprising an antibody that is specific to compounds of the pyrrolidinophenone family. Also described are the novel immunogens from which the antibodies are derived and kits incorporating the antibodies of the current invention.

  该发明提供了一种改进的免疫测定方法，用于检测和测定基于哌哆利啶酮类设计药物在头发和生物液体（尿液、血液和口腔液）中的含量。通用的免疫测定方法基于新颖的、亚家族特异性抗体，显示出惊人的灵敏度。该发明进一步描述了包含特异于哌哆利啶酮类化合物的抗体的底物。还描述了从中获得抗体的新颖免疫原以及包含本发明抗体的试剂盒。