2,2-Dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione | 223435-14-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,2-Dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione
• CAS: 223435-14-1
• 化学式: C₁₁H₁₆O₅
• 分子量: 228.245
• InChiKey: AOVTZUIZYYWESU-UHFFFAOYSA-N

物化性质

• 沸点：
  423.674±45.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  1.135±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  69.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2,2-Dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione 在 盐酸 、 4-二甲氨基吡啶 、 sodium methylate 、 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 16.0h， 生成 6-(2-butyl)-4-hydroxy-2-pyrone
  参考文献：
  名称：

  A new approach to the synthesis of 3,6- and 5,6-dialkyl derivatives of 4-hydroxy-2-pyrone. Synthesis of rac-germicidin

  摘要：

  A new approach to the synthesis of 3,6- and 5,6-dialkyl-4-hydroxy-2-pyrones has been developed. The method includes the formation of acylated Meldrum's acids (5-(2-alkyl-3-oxoacyl)-2,2-dimethyl-1,3-dioxane-4,6-diones) followed by their thermal transformation. Introduction of 3-alkyl substituents was accomplished by acylation of 4-hydroxy-2-pyrones and ionic hydrogenation of the 3-acyl derivatives obtained. The effectiveness of this new approach has been demonstrated in the synthesis of rac-germicidin, an autoregulative germination inhibitor of Streptomyces viridochromogenes NRRL B-1551. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(99)00150-7
• 作为产物：
  描述：

  丙二酸环(亚)异丙酯 、 2-甲基丁酰氯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 2,2-Dimethyl-5-(2-methylbutanoyl)-1,3-dioxane-4,6-dione
  参考文献：
  名称：

  WO2023/72718

  摘要：

  公开号：

文献信息

• LEUCINE-RICH REPEAT KINASE ENZYME ACTIVITY
  申请人：McCauley John A.

  公开号：US20130296317A1

  公开（公告）日：2013-11-07

  Disclosed are compounds of Formula (I): and the pharmaceutically acceptable salts thereof, wherein “A” is S—; —SO—, —SO 2 —, —O— or NR ac —, wherein Rac is H, or C 1-20 alkyl and R 1 through R 5 are defined herein. Also disclosed are pharmaceutical formulations comprising a compound of Formula I and methods of treating, managing, or ameliorating diseases amenable to treatment, management, or amelioration by inhibition of LRRK2 kinase activity, for example, Parkinson's disease.

  本发明涉及一种公式（I）的化合物及其药学上可接受的盐，其中“A”为S—；—SO—，—SO2—，—O或NRac—，其中Rac为H或C1-20烷基，R1至R5的定义如本文所述。本发明还涉及包含公式I化合物的药物配方以及通过抑制LRRK2激酶活性治疗、管理或改善可治疗、管理或改善的疾病的方法，例如帕金森病。
• US9233977B2
  申请人：——

  公开号：US9233977B2

  公开（公告）日：2016-01-12
• WO2023/72718
  申请人：——

  公开号：——

  公开（公告）日：——
• A new approach to the synthesis of 3,6- and 5,6-dialkyl derivatives of 4-hydroxy-2-pyrone. Synthesis of rac-germicidin
  作者：Igor P. Lokot、Felix S. Pashkovsky、Fedor A. Lakhvich

  DOI：10.1016/s0040-4020(99)00150-7

  日期：1999.4

  A new approach to the synthesis of 3,6- and 5,6-dialkyl-4-hydroxy-2-pyrones has been developed. The method includes the formation of acylated Meldrum's acids (5-(2-alkyl-3-oxoacyl)-2,2-dimethyl-1,3-dioxane-4,6-diones) followed by their thermal transformation. Introduction of 3-alkyl substituents was accomplished by acylation of 4-hydroxy-2-pyrones and ionic hydrogenation of the 3-acyl derivatives obtained. The effectiveness of this new approach has been demonstrated in the synthesis of rac-germicidin, an autoregulative germination inhibitor of Streptomyces viridochromogenes NRRL B-1551. (C) 1999 Elsevier Science Ltd. All rights reserved.