lithium 2-(morpholinomethyl)oxazole-4-carboxylate | 1246372-01-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: lithium 2-(morpholinomethyl)oxazole-4-carboxylate
• CAS: 1246372-01-9
• 化学式: C₉H₁₁N₂O₄*Li
• 分子量: 218.138
• InChiKey: GHXZEMYXYZSTMW-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.13
• 重原子数：
  16.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  78.63
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  lithium 2-(morpholinomethyl)oxazole-4-carboxylate 、 1-methylethylpiperazine dihydrochloride 在 N-甲基吗啉 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 15.0h， 生成 (4-isopropylpiperazin-1-yl)-(2-(morpholin-4-yl)methyloxazol-4-yl)methanone
  参考文献：
  名称：

  Heterocyclic replacement of the central phenyl core of diamine-based histamine H3 receptor antagonists

  摘要：

  A series of small molecules consisting of a heterocyclic core flanked by two basic functionalities were synthesized and screened for in vitro affinity at the human histamine H-3 receptor (hH(3)R). Nine of the twenty-eight compounds tested were found to possess a hH(3)R K-i of less than 5 nM and consisted of a diverse range of central hetero-aromatic linkers (pyridine, pyrazine, oxazole, isoxazole, thiazole, furan, thiophene, and pyrrole). One member of this series, (4-isopropyl-piperazin-1-yl)-(6-piperidin-1-ylmethyl-pyridin-3-yl)-methanone (37), was found to be a high affinity, selective antagonist that crosses the blood-brain barrier and occupies H-3 receptors after oral administration in the rat. (C) 2009 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2009.06.007
• 作为产物：
  描述：

  2-(morpholin-4-yl)methyloxazole-4-carboxylic acid ethyl ester 在 水 、 sodium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 15.0h， 生成 lithium 2-(morpholinomethyl)oxazole-4-carboxylate
  参考文献：
  名称：

  Heterocyclic replacement of the central phenyl core of diamine-based histamine H3 receptor antagonists

  摘要：

  A series of small molecules consisting of a heterocyclic core flanked by two basic functionalities were synthesized and screened for in vitro affinity at the human histamine H-3 receptor (hH(3)R). Nine of the twenty-eight compounds tested were found to possess a hH(3)R K-i of less than 5 nM and consisted of a diverse range of central hetero-aromatic linkers (pyridine, pyrazine, oxazole, isoxazole, thiazole, furan, thiophene, and pyrrole). One member of this series, (4-isopropyl-piperazin-1-yl)-(6-piperidin-1-ylmethyl-pyridin-3-yl)-methanone (37), was found to be a high affinity, selective antagonist that crosses the blood-brain barrier and occupies H-3 receptors after oral administration in the rat. (C) 2009 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2009.06.007