theophylline hydrochloride | 37611-63-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: theophylline hydrochloride
• 英文别名: Theophyllinium chloride；1,3-dimethyl-7H-purin-1-ium-2,6-dione;chloride
• CAS: 37611-63-5
• 化学式: C₇H₈N₄O₂*ClH
• 分子量: 216.627
• InChiKey: OQFMNXMRKPNXOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.62
• 重原子数：
  14
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  69.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  茶碱 在 盐酸 、 水 作用下， 生成 theophylline hydrochloride
  参考文献：
  名称：

  茶碱（一种支气管扩张药）及其氯化物的单晶、振动和计算研究

  摘要：

  摘要 本文报道了茶碱 (TH) 和氯化茶碱一水合物 (THC) 的晶体结构及其完整的分子结构分析理论和实验方法。氢键研究是作为当前工作的一个特别说明进行的。鉴于分子间相互作用，还分析了化合物的电子密度分析。此外，这是该药物（TH）及其氯化物盐的首次量子化学报告。在TH晶体中，水分子通过OH⋯N氢键连接茶碱分子，通过NH⋯O氢键形成离散的D 2 2 (7)基序和二聚环R 2 2 (10)基序。在 THC 中，两个经典的 (NH⋯O, NH⋯Cl) 和一个非经典的 (CH⋯O) 氢键产生两个五聚链 C 5 5 (16) 和 C 5 5 (17) 基序。这两个链基序通过 OH⋯O 氢键互连，并通过 NH⋯Cl 和 OH⋯Cl 氢键交联，产生八角环 R 8 8 (27) 和 R 8 8 (28) 基序。进行溶解度试验是为了提高药物的溶解度和药物的治疗效果。将实验获得的振动波数与理论获得的两种化合物

  DOI：

  10.1016/j.molstruc.2016.11.087

文献信息

• Four salt phases of theophylline
  作者：Amanda R. Buist、Alan R. Kennedy、Craig Manzie

  DOI：10.1107/s2053229614000825

  日期：2014.2.1

  The structures of two anhydrous salt phases of theophylline, namely 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium tetrafluoroborate, C₇H₉N₄O₂⁺·BF₄⁻, and 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium chloride, C₇H₉N₄O₂⁺·Cl⁻, are reported together with the structures of two monohydrate salt forms, namely 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium chloride monohydrate, C₇H₉N₄O₂⁺·Cl⁻·H₂O, and 1,3-dimethyl-2,6-dioxo-7H-purin-9-ium bromide monohydrate, C₇H₉N₄O₂⁺·Br⁻·H₂O. The monohydrate structures are mutually isostructural, with the cations and anions lying on crystallographic mirror planes (Z′ = 1\over 2). The main intermolecular interaction motif is a hydrogen-bonding network in the same mirror plane. The tetrafluoroborate structure is based on planar hydrogen-bonded theopylline cation dimers; the anions interact with the dimers in a pendant fashion. The anhydrous chloride structure hasZ′ = 2 and in contrast to the other species it does not form planar hydrogen-bonded constructs, instead one-dimensional chains of cations and anions propagate parallel to the crystallographiccdirection. An earlier report claiming to describe an anhydrous structure of theophylline hydrochloride is re-examined in light of these results. It is concluded that the earlier structure has been reported in the wrong space group and that it has been chemically misidentified.

  报告了茶碱的两种无水盐（即 1,3-二甲基-2,6-二氧代-7H-嘌呤-9-鎓四氟硼酸盐 C7H9N4O2+-BF4-和 1,3-二甲基-2,6-二氧代-7H-嘌呤-9-鎓氯化物 C7H9N4O2+-Cl-）的结构，以及两种一水盐（即 1,3-二甲基-2,6-二氧代-7H-嘌呤-9-鎓氯化物一水合物 C7H9N4O2+-Cl-）的结构、和 1,3-二甲基-2,6-二氧代-7H-嘌呤-9-鎓氯化物（C7H9N4O2+-Cl--H2O），以及 1,3-二甲基-2,6-二氧代-7H-嘌呤-9-鎓溴化物（C7H9N4O2+-Br-- ）这两种一水合物的结构。一水合物结构互为同构，阳离子和阴离子位于晶体学镜面上（Z′=1\over 2）。分子间的主要相互作用模式是位于同一镜面上的氢键网络。四氟硼酸盐结构基于平面氢键连接的吡啶阳离子二聚体；阴离子以悬垂方式与二聚体相互作用。无水氯化物结构的 Z′ = 2，与其他种类相反，它没有形成平面氢键结构，而是阳离子和阴离子的一维链平行于晶体学方向传播。根据这些结果，我们重新审查了早先声称描述盐酸茶碱无水结构的报告。得出的结论是，早先报告的结构在空间群上是错误的，而且在化学上也被错误地识别了。
• Constant release rate solid oral dosage formulation of pharmaceutical compounds having a high degree of water solubility
  申请人：VEREX LABORATORIES, INC.

  公开号：EP0108218A2

  公开（公告）日：1984-05-16

  The present invention provides constant order release tablets of drugs which have a high degree of water-solubility. The tablet formulations of this invention comprise: a therapeutically effective amount of a drug having a high degree of water solubility, from about 8-18 weight percent of an acrylic acid polymer; from about 8-18 weight percent of polyethylene glycol having a molecular weight of from 4000-6000; from about 2 to 9 weight percent of a hydrogenated vegetable oil; from about 0.5 to 3 weight percent of fumed silicon dioxide; from about 15 to 25 weight percent of a disintegrant; from about 20 to 40 weight percent of a diluent; and from 0.5 to 2 weight percent of a lubricant.

  本发明提供了具有高度水溶性的药物的恒定顺序释放片剂。本发明的片剂配方包括：治疗有效量的具有高度水溶性的药物，约 8-18 重量百分比的丙烯酸聚合物；约 8-18 重量百分比的分子量为 4000-6000 的聚乙二醇；约 2-9 重量百分比的氢化植物油；约 0.5至3重量％的气相二氧化硅；约15至25重量％的崩解剂；约20至40重量％的稀释剂；以及0.5至2重量％的润滑剂。
• Multi-stage oral drug controlled-release system
  申请人：PACIFIC CORPORATION

  公开号：US20030180362A1

  公开（公告）日：2003-09-25

  A multi-stage oral drug controlled-release system is disclosed, as well as a preparation for maintaining the drug blood concentration at a desired level for a prolonged time. The system operates by releasing the drug at a constant rate through stepwise control of drug release following administration of the preparation. More specifically, the multi-stage oral drug controlled-release system involves the stepwise release of drug-containing granules from an inner matrix, which is surrounded by a coating or release-modifying layer. The granules contain an active drug and a carrier material in size of 0.1˜1 mm. The carrier material is hydrophobic when the drug has a water-solubility of 1 mg/ml or more, and is hydrophilic when the drug has a water-solubility of less than 1 mg/ml. The inner matrix, in which the drug-containing granules are embedded, is formed from swelling and erodible polymer(s) and swelling-regulating material(s). The release-modifying layer is composed of a hydrophobic release-modifying polymer, a hydrophilic release-modifying polymer, pH-dependent release-modifying polymer or mixtures thereof.

  本发明公开了一种多级口服药物控释系统，以及一种可将血液中药物浓度长时间维持在理想水平的制剂。该系统的工作原理是，在服用制剂后，通过逐步控制药物释放，以恒定的速率释放药物。更具体地说，多级口服药物控释系统是将含药颗粒从内基质中逐步释放出来，内基质周围有一层涂层或释放调节层。颗粒中含有活性药物和 0.1 ˜1 毫米大小的载体材料。当药物的水溶性大于或等于 1 毫克/毫升时，载体材料为疏水性；当药物的水溶性小于 1 毫克/毫升时，载体材料为亲水性。嵌入含药颗粒的内基质由溶胀和可侵蚀聚合物以及溶胀调节材料构成。释放改性层由疏水性释放改性聚合物、亲水性释放改性聚合物、pH 值依赖性释放改性聚合物或它们的混合物组成。
• MULTI-STAGE ORAL DRUG CONTROLLED-RELEASE SYSTEM
  申请人：PACIFIC CORPORATION

  公开号：EP1469834A1

  公开（公告）日：2004-10-27
• EP1469834A4
  申请人：——

  公开号：EP1469834A4

  公开（公告）日：2006-07-05