carbamazepine/2,6-pyridinedicarboxylic acid (1:1 stoichiometry) | 756853-50-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: carbamazepine/2,6-pyridinedicarboxylic acid (1:1 stoichiometry)
• 英文别名: Carbamazepine 2,6-pyridinedicarboxylic acid；benzo[b][1]benzazepine-11-carboxamide;pyridine-2,6-dicarboxylic acid
• CAS: 756853-50-6
• 化学式: C₇H₅NO₄*C₁₅H₁₂N₂O
• 分子量: 403.394
• InChiKey: UEVMKHBPZPFQBP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.87
• 重原子数：
  30
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  134
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  卡马西平 、 吡啶-2,6-二甲酸 以 乙腈 为溶剂， 生成 carbamazepine/2,6-pyridinedicarboxylic acid (1:1 stoichiometry)
  参考文献：
  名称：

  分子堆积如何影响共晶形成的热力学参数：以卡马西平共晶为例

  摘要：

  在目前的工作中，研究了一系列 1:1 卡马西平 (CBZ) 共晶的与共晶形成驱动力及其稳定性相关的热力学方面。根据母体化合物和共晶的溶解度确定了 CBZ 与肉桂酸、水杨酸、2,4-二羟基苯甲酸和 2,6-二羟基苯甲酸共晶的形成热力学参数（吉布斯自由能、焓和熵）在 293–313 K 的乙腈中。CBZ 共晶的溶度积与共形成物的固有溶解度值之间的相关性用于估计 CBZ 共晶与 4-羟基苯甲酸的标准吉布斯能量。观察了共晶分子堆积特征与热力学参数之间的关系。通过PIXEL计算CBZ共晶的晶格能。发现了 CBZ 共晶的标准形成焓和计算的色散项之间的趋势。竞争性研磨反应用于评估 CBZ 共晶的相对热力学稳定性。发现竞争研磨反应的结果与实验确定的 CBZ 共晶形成的标准吉布斯能量非常一致。

  DOI：

  10.1021/acs.cgd.3c00949

文献信息

• Multiple-component solid phases containing at least one active pharmaceutical ingredient
  申请人：——

  公开号：US20030224006A1

  公开（公告）日：2003-12-04

  The subject invention concerns a method for identifying complementary chemical functionalities to form a desired supramolecular synthon. The subject invention also pertains to multiple-component phase compositions comprising one or more pharmaceutical entities and methods for producing such compositions.

  本发明的主题涉及一种用于识别形成所需超分子合成子的互补化学功能的方法。本发明还涉及包含一个或多个药物实体的多组分相组合物以及生产这种组合物的方法。
• Pharmaceutical co-crystal compositions
  申请人：Almarsson Orn

  公开号：US20070026078A1

  公开（公告）日：2007-02-01

  A pharmaceutical composition comprising a co-crystal of an API and a co-crystal former; wherein the API has at least one functional group selected from ether, thioether, alcohol, thiol, aldehyde, ketone, thioketone, nitrate ester, phosphate ester, thiophosphate ester, ester, thioester, sulfate ester, carboxylic acid, phosphonic acid, phosphinic acid, sulfonic acid, amide, primary amine, secondary amine, ammonia, tertiary amine, sp2 amine, thiocyanate, cyanamide, oxime, nitrile diazo, organohalide, nitro, s-heterocyclic ring, thiophene, n-heterocyclic ring, pyrrole, o-heterocyclic ring, furan, epoxide, peroxide, hydroxamic acid, imidazole, pyridine and the co-crystal former has at least one functional group selected from amine, amide, pyridine, imidazole, indole, pyrrolidine, carbonyl, carboxyl, hydroxyl, phenol, sulfone, sulfonyl, mercapto and methyl thio, such that the API and co-crystal former are capable of co-crystallizing from a solution phase under crystallization conditions.

  一种药物组合物，包括API和共晶形成剂的共晶体；其中，API具有至少一种从醚，硫醚，醇，硫醇，醛，酮，硫酮，硝酸酯，磷酸酯，硫代磷酸酯，酯，硫酯，硫酸酯，羧酸，膦酸，亚磷酸，磺酸，酰胺，一级胺，二级胺，氨，三级胺，sp2胺，硫氰酸盐，氰胺，肟，腈，重氮，有机卤化物，硝基，s-杂环环，噻吩，n-杂环环，吡咯，o-杂环环，呋喃，环氧化物，过氧化物，羟肟酸，咪唑，吡啶中至少一种官能团，而共晶形成剂具有至少一种从胺，酰胺，吡啶，咪唑，吲哚，吡咯烷，羰基，羧基，羟基，酚，磺酰，磺酰基，巯基和甲硫基中选择的官能团，使得API和共晶形成剂能够在结晶条件下从溶液相共结晶。
• MULTIPLE-COMPONENT SOLID PHASES CONTAINING AT LEAST ONE ACTIVE PHARMACEUTICAL INGREDIENT
  申请人：The Regents of the University of Michigan

  公开号：US20140162989A1

  公开（公告）日：2014-06-12

  The subject invention concerns a method for identifying complementary chemical functionalities to form a desired supramolecular synthon. The subject invention also pertains to binary phase compositions comprising one or more pharmaceutical entities and methods for producing such compositions.

  本发明涉及一种识别互补化学功能以形成所需超分子合成物的方法。本发明还涉及包含一种或多种药物实体的二元相组成物和制备这种组成物的方法。
• Pharmaceutical Co-Crystal Compositions
  申请人：Almarsson Orn

  公开号：US20100311701A1

  公开（公告）日：2010-12-09

  A pharmaceutical composition comprising a co-crystal of an API and a co-crystal former; wherein the API has at least one functional group selected from ether, thioether, alcohol, thiol, aldehyde, ketone, thioketone, nitrate ester, phosphate ester, thiophosphate ester, ester, thioester, sulfate ester, carboxylic acid, phosphonic acid, phosphinic acid, sulfonic acid, amide, primary amine, secondary amine, ammonia, tertiary amine, imine, thiocyanate, cyanamide, oxime, nitrile diazo, organohalide, nitro, S-heterocyclic ring, thiophene, N-heterocyclic ring, pyrrole, O-heterocyclic ring, furan, epoxide, peroxide, hydroxamic acid, imidazole, pyridine and the co-crystal former has at least one functional group selected from amine, amide, pyridine, imidazole, indole, pyrrolidine, carbonyl, carboxyl, hydroxyl, phenol, sulfone, sulfonyl, mercapto and methyl thio, such that the API and co-crystal former are capable of co-crystallizing from a solution phase under crystallization conditions.

  一种药物组合物，包括API和共晶形成剂的共晶体；其中API具有至少一种功能基团，所述功能基团包括醚、硫醚、醇、巯基、醛、酮、硫酮、硝酸酯、磷酸酯、硫代磷酸酯、酯、硫酯、硫酸酯、羧酸、膦酸、亚磷酸、磺酸、酰胺、一级胺、二级胺、氨、三级胺、亚胺、硫氰酸盐、氰胺、肟、腈、重氮、有机卤化物、硝基、S-杂环环、噻吩、N-杂环环、吡咯、O-杂环环、呋喃、环氧化物、过氧化物、羟肟酸、咪唑和吡啶；共晶形成剂具有至少一种功能基团，所述功能基团包括胺、酰胺、吡啶、咪唑、吲哚、吡咯烷、羰基、羧基、羟基、酚、磺酰、磺酰基、巯基和甲基硫，因此，在结晶条件下，API和共晶形成剂能够从溶液相共结晶。
• PHARMACEUTICAL CO-CRYSTAL COMPOSITIONS OF DRUGS SUCH AS CARBAMAZEPINE, CELECOXIB, OLANZAPINE, ITRACONAZOLE, TOPIRAMATE, MODAFINIL, 5-FLUOROURACIL, HYDROCHLOROTHIAZIDE, ACETAMINOPHEN, ASPIRIN, FLURBIPROFEN, PHENYTOIN AND IBUPROFEN
  申请人：Transform Pharmaceuticals, Inc.

  公开号：EP1608339A1

  公开（公告）日：2005-12-28