cyclopentyl-hydroxy-phenyl-acetic acid-(1-methyl-[4]piperidyl ester) | 37830-21-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: cyclopentyl-hydroxy-phenyl-acetic acid-(1-methyl-[4]piperidyl ester)
• 英文别名: Cyclopentyl-hydroxy-phenyl-essigsaeure-(1-methyl-[4]piperidylester)；1-methyl-4-piperidyl α-cyclopentylmandelate；N-Methyl-4-piperidyl cyclopentylphenylglycolate；(1-methylpiperidin-4-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
• CAS: 37830-21-0
• 化学式: C₁₉H₂₇NO₃
• 分子量: 317.428
• InChiKey: DZFJGXMHIMAYMW-UHFFFAOYSA-N

物化性质

• 保留指数：
  2310

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  溴甲烷 、 cyclopentyl-hydroxy-phenyl-acetic acid-(1-methyl-[4]piperidyl ester) 以 正庚烷 、 二氯甲烷 为溶剂， 以98%的产率得到4-(2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpiperidinium bromide
  参考文献：
  名称：

  PROCESS FOR PREPARING QUATERNARY SALTS OF PIPERIDYL ESTERS OF MANDELIC ACID

  摘要：

  所描述的是一种制备一般式（I）化合物的过程，其中R1、R2和R3分别表示氢、烷基或芳基，其中一般式（II）化合物中R1和R2具有公式（I）中给定的含义，与一般式（III）烷基化试剂反应，其中X代表卤素原子，R3具有公式（I）中给定的含义，如有必要在溶剂中进行。

  公开号：

  US20090270629A1
• 作为产物：
  描述：

  1-甲基-4-哌啶醇 在 sodium 作用下， 生成 cyclopentyl-hydroxy-phenyl-acetic acid-(1-methyl-[4]piperidyl ester)
  参考文献：
  名称：

  Parasympathetic Blocking Agents. III. Phenylglycolic Acid Esters of N-Alkyl-4-piperidinol

  摘要：

  DOI：

  10.1021/ja01596a040

文献信息

• Carry Over of Impurities: A Detailed Exemplification for Glycopyrrolate (NVA237)
  作者：Thomas Allmendinger、Dominique Bixel、Adrian Clarke、Laura Di Geronimo、Jean-Wilfried Fredy、Marco Manz、Elena Gavioli、Regine Wicky、Martin Schneider、Fabien J. Stauffert、Markus Tibi、Darko Valentekovic

  DOI：10.1021/op3001788

  日期：2012.11.16

  The original synthesis of glycopyrrolate (NVA237) was revised and shortened into an essentially one-pot process. Without isolating the intermediates, their purification became obsolete, thereby increasing the possibility of the carry over of impurities. For that reason, the actual, potential, and theoretical impurities of the starting materials cyclopentyl mandelic acid and 1-methyl-pyrrolidin-3-ol as well as byproducts which may occur during the synthesis were thoroughly investigated; furthermore, their transformation to possible impurities in the drug substance along the new synthetic route was performed to exclude them as actual impurities in the drug substance with certainty. The question is raised how detailed such investigation-which are fairly manageable for a simple product like glycopyrrolate-need to be.
• COSMETIC COMPOSITIONS CONTAINING PIPERIDINIUM COMPOUNDS
  申请人：Beiersdorf AG

  公开号：EP2032118B1

  公开（公告）日：2012-12-19
• Piperidinium compounds and cosmetic compositions containing them
  申请人：Woehrmann Michael

  公开号：US20070292375A1

  公开（公告）日：2007-12-20

  Cosmetic or dermatological compositions which comprise at least one piperidinium salt, preferably a 4-[(2-cyclopentyl-2-hydroxyphenylacetyl)oxy]-1,1-dimethyl-piperidinium salt, and the use thereof, particularly as antiperspirants. This Abstract is neither intended to define the invention disclosed in this specification nor intended to limit the scope of the invention in any way.
• PIPERIDINIUM COMPOUNDS AND COSMETIC COMPOSITIONS CONTAINING THEM
  申请人：WOEHRMANN Michael

  公开号：US20110044923A1

  公开（公告）日：2011-02-24

  Cosmetic or dermatological compositions which comprise at least one piperidinium salt, preferably a 4-[(2-cyclopentyl-2-hydroxyphenylacetyl)oxy]-1,1-dimethyl-piperidinium salt, and the use thereof, particularly as antiperspirants. This Abstract is neither intended to define the invention disclosed in this specification nor intended to limit the scope of the invention in any way.
• US6482837B1
  申请人：——

  公开号：US6482837B1

  公开（公告）日：2002-11-19

表征谱图