(-4-羟基-4-(3-吡啶基)丁酸 | 15569-97-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: (-4-羟基-4-(3-吡啶基)丁酸
• 中文别名: 2,3,4,6-四-O-乙酰基-α-D-半乳糖基氰基乙酰氯
• 英文名称: 4-Hydroxy-4-(3-pyridyl)-butanoic acid
• 英文别名: 4-hydroxy-4-pyridin-3-ylbutanoic acid
• CAS: 15569-97-8
• 化学式: C₉H₁₁NO₃
• 分子量: 181.19
• InChiKey: STZOZPPVGWNSMC-UHFFFAOYSA-N

物化性质

• 沸点：
  409.3±35.0 °C(Predicted)
• 密度：
  1.281±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：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  70.4
• 氢给体数：
  2
• 氢受体数：
  4

ADMET

代谢

4-羟基-4-(3-吡啶基)-丁酸（HPBA）是4-(甲基硝基soamino)-1-(3-吡啶基)-1-丁酮（NNK）、尼古丁、N'-硝基so非尼古丁（NNN）和4-(甲基硝基soamino)-4-(3-吡啶基)丁醛（NNA）的已知第三手烟雾代谢物。

4-hydroxy-4-(3-pyridyl)-butanoic acid (HPBA) is a known thirdhand smoke metabolite of 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone (NNK), Nicotine, N'-Nitrosonornicotine (NNN), and 4-(Methylnitrosamino)-4-(3-pyridyl)butanal (NNA).

来源:NORMAN Suspect List Exchange

文献信息

• Derivatives of 4-hydroxybutanoic acid and of its higher homologue as ligands of $g(g)-hydroxybutyrate (ghb) receptors, pharmaceutical compositions containing same and pharmaceutical uses
  申请人：Bourguignon Jean-Jacques

  公开号：US20050113366A1

  公开（公告）日：2005-05-26

  The invention concerns the field of synthesis organic chemistry applied to the pharmaceutical field and concerns novel derivatives of 4-hydroxybutanoic acid and its higher homologue, 5-hydroxypentanoic acid, their crotonic homologues, pharmaceutical compositions containing them and their pharmaceutical uses. Said novel derivatives are capable of binding with γ-hydroxybutyrate (GHB)-specific receptors and hence capable of exhibiting agonist or antagonist properties, in particular for treating sleep disorders, anxiety and general diseases of the central nervous system. The invention also concerns compounds of general formula (I) wherein the substituents are as defined in the description.

  该发明涉及合成有机化学领域应用于制药领域，涉及4-羟基丁酸及其较高同系物5-羟基戊酸的新颖衍生物，它们的丁烯酸同系物，含有它们的药物组合物以及它们的药用。所述新颖衍生物能够与γ-羟基丁酸盐（GHB）特异性受体结合，因此能够表现出激动剂或拮抗剂特性，特别用于治疗睡眠障碍、焦虑和中枢神经系统的一般疾病。该发明还涉及一般式（I）的化合物，其中取代基如描述中所定义。
• Detection of Nicotine Metabolites
  申请人：Knill Charles John

  公开号：US20130130396A1

  公开（公告）日：2013-05-23

  The present invention relates to assays for detection of nicotine metabolites, in particular cotinine, in fluid samples and uses of these assays in quantification of smoking habits. The assays comprise contacting a body fluid sample with a cyanogen halide and a pyrazolone compound and detecting a change in light absorbance of the pyrazolone compound which is associated with the presence of nicotine metabolites. Also provided are assay kits including a cyanogen halide or cyanogen halide-precursor(s) and a pyrazolone compound.

  本发明涉及检测液体样品中尼古丁代谢物，尤其是茄碱的检测方法以及这些检测方法在量化吸烟习惯方面的应用。该检测方法包括将体液样品与氰卤和吡唑酮化合物接触，并检测与尼古丁代谢物存在相关的吡唑酮化合物的光吸收变化。此外，还提供了包括氰卤或氰卤前体和吡唑酮化合物的检测试剂盒。
• Method for the diagnosis and prognosis of cancer
  申请人：THE USA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES

  公开号：US10393745B2

  公开（公告）日：2019-08-27

  The present invention provides methods and materials for diagnosing cancer in an individual using a tissue, blood or urine sample from the patient. Specifically, the disclosed method comprises determining the level of one or more metabolite selected from the group consisting of creatine riboside, metabolite 561+, Cortisol sulfate and N-acetylneuraminic acid. The present invention also provides a method for determining the prognosis of a cancer patient by determining the level of one or more metabolite selected from the group consisting of creatine riboside, metabolite 561+, Cortisol sulfate and N-acetylneuraminic acid. Also provided are kits for detecting cancer or determining the prognosis of a cancer patient.

  本发明提供了利用患者的组织、血液或尿液样本诊断癌症的方法和材料。具体来说，所公开的方法包括测定选自肌酸核苷、代谢物 561+、硫酸皮质醇和 N-乙酰神经氨酸组的一种或多种代谢物的水平。本发明还提供了一种通过测定选自由肌酸核苷、代谢物 561+、皮质醇硫酸盐和 N-乙酰神经氨酸组成的组中的一种或多种代谢物的水平来确定癌症患者预后的方法。还提供了用于检测癌症或确定癌症患者预后的试剂盒。
• Biological control in electronic smoking articles
  申请人：PHILIP MORRIS PRODUCTS S.A.

  公开号：US10687556B2

  公开（公告）日：2020-06-23

  A smoking article includes a housing having a mouthpiece and configured to receive a nicotine-containing aerosol generating substance. The smoking article also includes control electronics configured to control delivery of an amount of nicotine-containing aerosol from the nicotine-containing aerosol generating substrate through the mouthpiece. The smoking article further includes a nicotine metabolite sensor positioned at the mouth piece and operably coupled to the control electronics. The sensor is positioned such that when a smoker places their lips in contact with the mouthpiece the sensor can detect an amount or concentration of a nicotine metabolite in the smoker's saliva. The smoking article can store or report data regarding the amount of nicotine metabolite detected by the sensor to, for example, the smoker. In addition or alternatively, the control electronics can receive data from the sensor to control whether the amount of the nicotine-containing aerosol is delivered.

  一种烟具包括一个外壳，外壳上有一个吹嘴，配置成接收含尼古丁气溶胶生成物质。该烟具还包括控制电子装置，其配置用于控制从含尼古丁气溶胶产生基质通过口罩输送一定量的含尼古丁气溶胶。该烟具还包括一个尼古丁代谢物传感器，该传感器位于口罩处并与控制电子装置可操作地耦合。传感器的位置使得当吸烟者将嘴唇与口罩接触时，传感器可以检测到吸烟者唾液中尼古丁代谢物的数量或浓度。烟具可以存储或向吸烟者等报告传感器检测到的尼古丁代谢物的量。此外，控制电子装置还可以接收来自传感器的数据，以控制含尼古丁气雾剂的输送量。
• NAALADASE COMPOSITIONS AND METHODS FOR TREATING GLUTAMATE ABNORMALITY AND EFFECTING NEURONAL ACTIVITY IN ANIMALS
  申请人：GUILFORD PHARMACEUTICALS INC.

  公开号：EP1005348A1

  公开（公告）日：2000-06-07