柳酸咖啡鹼 | 5743-22-6

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 中文名称: 柳酸咖啡鹼
• 英文名称: 1,3,7-trimethyl-3,7-dihydro-purine-2,6-dione, caffeine; salicylate
• 英文别名: 1,3,7-Trimethyl-3,7-dihydro-purin-2,6-dion, Kaffein; Salicylat；caffeine salicylate；2-hydroxybenzoic acid;1,3,7-trimethylpurine-2,6-dione
• CAS: 5743-22-6
• 化学式: C₇H₆O₃*C₈H₁₀N₄O₂
• 分子量: 332.316
• InChiKey: SVXXBCDDJXZXOZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.06
• 重原子数：
  24
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  116
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  咖啡因 、 水杨酸 140.0 ℃ 、60.0 Pa 条件下， 生成 柳酸咖啡鹼
  参考文献：
  名称：

  Assessment of Co-sublimation for the Formation of Multicomponent Crystals

  摘要：

  比较了共升华和机械化学作为多组分晶体形成筛选技术的优点。研究了几种既能通过机械化学又能通过升华形成的多组分晶体，从而对相对未知的共升华技术和众所周知的稳健固态筛选方法进行了比较。这项工作旨在确定共升华法在制备多组分晶体方面的一般实用性和多功能性。研究了共晶体、盐及其多晶体，并讨论了由于升华温度差异、异构化和降解可能产生的问题。研究表明，共升华是发现和鉴定新型多组分材料的一种重要共结晶技术。

  DOI：

  10.1021/acs.cgd.0c01148

文献信息

• [EN] DUAL FUNCTIONING IONIC LIQUIDS AND SALTS THEREOF<br/>[FR] LIQUIDES IONIQUES À DOUBLE FONCTION ET SELS DE CEUX-CI
  申请人：UNIV ALABAMA

  公开号：WO2010078300A1

  公开（公告）日：2010-07-08

  Disclosed herein are ionic liquid compositions comprising active pharmaceutical, biological, and nutritional compounds, and methods of use. Further disclosed are compositions of matter including liquid ion pairs alone or in solution and their use; compositions of ionic liquids that are 'solvated,' for example, 'hydrated' and their uses.

  本文揭示了包括活性药物、生物学和营养化合物的离子液体组合物，以及其使用方法。进一步揭示了包括液态离子对的物质组合物，单独或溶解后使用；以及离子液体的“溶剂化”组合物，例如“水合”的组合物及其用途。
• [EN] SYNTHESIS AND PARTICLE ENGINEERING OF COCRYSTALS<br/>[FR] SYNTHÈSE ET INGÉNIERIE DE PARTICULES DE COCRISTAUX
  申请人：HOVIONE INT LTD

  公开号：WO2015036799A1

  公开（公告）日：2015-03-19

  The present invention discloses a scalable and solvent-free method to produce cocrystals in a particulate form. A method of making cocrystals comprises the steps of: a) feeding a molten mixture of at least a first substance and a second substance which are able to form cocrystals to an atomizer; b) atomizing the molten mixture to droplets; c) solidifying the droplets to particles; d) collecting the said particles. The invention also provides the use of cocrystals made according to the method of the invention in the formulation of a pharmaceutical composition. The invention also provides cocrystals obtainable or obtained by the method of the present invention, in particular cocrystals in the form of particles. Also provided is a pharmaceutical composition comprising cocrystals made according to the method of the invention, in particular, a pharmaceutical composition comprising cocrystals in the form of particles made according to the method of the invention.

  本发明公开了一种可扩展且无溶剂的方法，用于以颗粒形式制备共晶体。制备共晶体的方法包括以下步骤：a)将至少一种能够形成共晶体的第一物质和第二物质的熔融混合物送入雾化器；b)将熔融混合物雾化成液滴；c)将液滴固化成颗粒；d)收集所述颗粒。本发明还提供了根据本发明方法制备的共晶体在制药组合物中的应用。本发明还提供了根据本发明方法获得或获得的共晶体，特别是颗粒形式的共晶体。还提供了一种包括根据本发明方法制备的共晶体的制药组合物，特别是包括根据本发明方法制备的颗粒形式的共晶体的制药组合物。
• DUAL FUNCTIONING IONIC LIQUIDS AND SALTS THEREOF
  申请人：Rogers Robin D.

  公开号：US20120046244A1

  公开（公告）日：2012-02-23

  Disclosed herein are ionic liquid compositions comprising active pharmaceutical, biological, and nutritional compounds, and methods of use. Further disclosed are compositions of matter including liquid ion pairs alone or in solution and their use; compositions of ionic liquids that are ‘solvated,’ for example, ‘hydrated’ and their uses.

  本文揭示了包括活性药物、生物和营养化合物的离子液体组成，以及使用方法。进一步揭示了液态离子对或其溶液的物质组成和使用方法；包括“溶剂化”的离子液体组成，例如“水化”的离子液体组成及其用途。
• Microfluidic Approach to Cocrystal Screening of Pharmaceutical Parent Compounds
  作者：Sachit Goyal、Michael R. Thorson、Geoff G. Z. Zhang、Yuchuan Gong、Paul J. A. Kenis

  DOI：10.1021/cg3011212

  日期：2012.12.5

  We describe a microfluidic approach to screen for the formation of cocrystalline solid forms of pharmaceutical parent compounds (PCs). Saturated solutions of PCs and of cocrystal formers dissolved in a variety of solvents are precisely metered in arrays of 48 wells to enable the combinatorial mixing of all possible combinations. Key characteristics of the microfluidic approach, including small quantities (similar to 240 mu g/48 conditions), the ability to generate and screen 48 unique conditions per chip, and the ability to identify solid forms on-chip via Raman spectroscopy, enable solid form screening very early in the drug development process. In contrast, current approaches require on the order of similar to 240 mg for 48 conditions, thus delaying solid form screening to later stages of the drug development. Sequential screening experiments using caffeine as the model compound were conducted to validate the on-chip approach reported here. Preliminary screens were executed to identify conditions with the highest propensity for crystallization and to identify the cocrystal formers (CCFs) resulting in formation of cocrystals via on-chip Raman spectroscopy. Next, the identified, promising conditions were replicated to confirm reproducibility and consistency of the on-chip outcomes. Nine cocrystals of caffeine were identified in this way.
• NEW SLIMMING COSMETIC COMPOSITIONS
  申请人：Sederma S.A.S.

  公开号：EP1904020A2

  公开（公告）日：2008-04-02