<4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide> salicylic acid complex

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: <4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide> salicylic acid complex
• 英文别名: 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide;2-hydroxybenzoic acid
• 化学式: C₇H₆O₃*C₁₂H₁₄N₄O₂S
• 分子量: 416.458
• InChiKey: CBLXCNCDWGQEJZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.57
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  164
• 氢给体数：
  4
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  磺胺二甲嘧啶 、 水杨酸 以 乙醇 、 乙腈 为溶剂， 反应 0.17h， 生成 <4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide> salicylic acid complex
  参考文献：
  名称：

  一系列具有各种苯甲酸的磺胺二甲嘧啶多组分晶体的合成与表征

  摘要：

  合成并表征了九种由磺胺二甲嘧啶（sz）与苯甲酸及其衍生物组成的多组分晶体。九种多组分晶体中的八种是共晶体，而一种是分子盐。用于与sz形成多组分晶体的共形成物包括2-氯-4-硝基苯甲酸（2c4n），2-氯-5-硝基苯甲酸（2c5n），水杨酸（2hba），3-羟基苯甲酸（3hba），4-羟基苯甲酸（4hba），4-溴苯甲酸（4Brba），苯甲酸（ba），肉桂酸（ca）和甲苯甲酸（ta）。这些多组分晶体的特征在于单晶X射线衍射（SC-XRD），粉末X射线衍射（PXRD）和差示扫描量热法（DSC）。SC-XRD表明，与sz相互作用的八个共形成者形成了-羧基合成子。唯一的例外是sz + 4hba，它代替了形成的亚胺-羧基合成子。PXRD证实单晶代表了块状材料。DSC显示大多数多组分晶体仅具有熔融相变，其不同于共形成剂的熔点。唯一的例外是sz + 4brba和sz + ca，其中观察到另外的吸热峰，其对应于熔化前的非晶相变。

  DOI：

  10.1021/acs.cgd.9b01209

文献信息

• 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。
• 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
• PHARMACEUTICAL CO-CRYSTAL OF CELECOXIB-NICOTINAMIDE
  申请人：McNEIL-PPC, Inc.

  公开号：EP1608339B8

  公开（公告）日：2012-04-25
• 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：Almarsson Örn

  公开号：US20070059356A1

  公开（公告）日：2007-03-15

  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, phosphinic acid, phosphonic 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, 0-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.