carnitine hydrochloride methyl ester | 40768-24-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羟基酸及其衍生物
• 英文名称: carnitine hydrochloride methyl ester
• 英文别名: Carnitinmethylester-chlorid；(2-hydroxy-4-methoxy-4-oxobutyl)-trimethylazanium;chloride
• CAS: 40768-24-9
• 化学式: C₈H₁₈NO₃*Cl
• 分子量: 211.689
• InChiKey: YJVCQYNMHROJMW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.38
• 重原子数：
  13.0
• 可旋转键数：
  4.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  carnitine hydrochloride methyl ester 生成 DL-肉碱
  参考文献：
  名称：

  OGURA, TOSIMASA;TAKABA, MOTOSIGEH;MAEHDZIMA, XIRODZI;SAKAGUTI, TOSIAKI;KU+

  摘要：

  DOI：
• 作为产物：
  描述：

  甲醇 、 DL-肉碱盐酸盐 在 盐酸 作用下， 以 水 为溶剂， 生成 carnitine hydrochloride methyl ester
  参考文献：
  名称：

  Kinetic and molecular orbital analyses of dicarboxylic acylcarnitine methylesterification show that derivatization may affect the screening of newborns by tandem mass spectrometry

  摘要：

  Newborns are routinely screened for organic acidemias by acylcarnitine analysis. We previously reported the partial catalytic methylesterification of dicarboxylic acylcarnitines by benzenesulfonic acid moiety in the solid extraction cartridge during extraction from serum. Since the diagnosis of organic acidemias by tandem mass spectrometry is affected by the higher molecular weight of these derivatized acylcarnitines, we investigated the methylesterification conditions. The kinetic constants for the methylesterification of carboxyl groups on the acyl and carnitine sides of carnitine were 2.5 and 0.24 h (1), respectively. The physical basis underlying this difference in methylesterification rates was clarified theoretically, illustrating that methylesterification during extraction proceeds easily and must be prevented. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.11.016