isonicotinamide-oxalic acid (2:1)

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: isonicotinamide-oxalic acid (2:1)
• 英文别名: Oxalic acid;pyridine-4-carboxamide
• 化学式: C₂H₂O₄*C₆H₆N₂O
• 分子量: 212.162
• InChiKey: CGYDHJWPZQAKES-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.66
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  131
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-吡啶甲酰胺 、 草酸 以 水 为溶剂， 生成 isonicotinamide-oxalic acid (2:1)
  参考文献：
  名称：

  14 N NQR分子复合物异烟酰胺-草酸中多态性和氢键的研究（2：1）

  摘要：

  完整的14已通过核四极双共振在分子复合物异烟酰胺-草酸（2：1）的两个多晶型结晶相中测量了N个核四极共振（NQR）光谱。基于双共振信号的强度和多重性，已将观察到的NQR频率，四极偶合常数和不对称参数（η）分配给分子中的两个氮位置（环和酰胺）。两个多晶型相中环氮的NQR数据偏离在取代吡啶中观察到的相关关系。在模型中分析此偏差，其中假设氮原子上的额外电荷会改变NQR参数。— ····················。

  DOI：

  10.1021/jp105449w

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.