trimetrexate acetate monohydrate | 117381-09-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: trimetrexate acetate monohydrate
• 英文别名: Trimetrexate monoacetate monohydrate；acetic acid;5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;hydrate
• CAS: 117381-09-6
• 化学式: C₂H₄O₂*C₁₉H₂₃N₅O₃*H₂O
• 分子量: 447.491
• InChiKey: NVDQULLLJIPDRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.01
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  156
• 氢给体数：
  5
• 氢受体数：
  11

文献信息

• Thermally stable trimetrexates and processes for producing the same
  申请人：MedImmune Oncology, Inc.

  公开号：US20030199694A1

  公开（公告）日：2003-10-23

  The present invention provides for thermally stable forms of 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl] quinazoline, or trimetrexate. A crystalline 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl] quinazoline monohydrate, or trimetrexate monohydrate, belonging to the space group Poverscore (1)}(#2) and having a triclinic cell with dimensions of about a=7.699 Å, b=9.606 Å and c=13.012 Å is disclosed. A novel Schiff base compound, 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyphenylimino)-methinyl]quinazoline, is also disclosed. The present invention further provides novel methods of producing stable trimetrexate free base compounds, including crystalline trimetrexate monohydrate. The crystalline monohydrate form provides increased stability over the anhydrous form.

  本发明提供了2,4-二氨基-5-甲基-6-[(3,4,5-三甲氧基苯胺基)甲基]喹唑啉或三甲嘧啶的热稳定形式。其中揭示了属于空间群Poverscore (1)}(#2)、具有三斜晶胞尺寸为a≈7.699Å、b≈9.606Å和c≈13.012Å的2,4-二氨基-5-甲基-6-[(3,4,5-三甲氧基苯胺基)甲基]喹唑啉单水合物或三甲嘧啶单水合物的晶体。此外，本发明还揭示了一种新的席夫碱化合物，即2,4-二氨基-5-甲基-6-[(3,4,5-三甲氧基苯亚胺基)-甲基炔基]喹唑啉。本发明还提供了新的稳定三甲嘧啶游离基化合物的制备方法，包括晶体三甲嘧啶单水合物。晶体单水合物形式比无水形式具有更高的稳定性。
• Tremextrexate derivatives and pharmaceutical compositions comprising the same
  申请人：MedImmune Oncology, Inc.

  公开号：US20020107393A1

  公开（公告）日：2002-08-08

  The present invention provides for thermally stable forms of 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl] quinazoline, or trimetrexate. A crystalline 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyanilino)methyl] quinazoline monohydrate, or trimetrexate monohydrate, belonging to the space group Poverscore (1)} (#2) and having a triclinic cell with dimensions of about a=7.699 Å, b=9.606 Å and c=13.012 Å is disclosed. A novel Schiff base compound, 2,4-diamino-5-methyl-6-[(3,4,5-trimethoxyphenylimino)-methinyl]quinazoline, is also disclosed. The present invention further provides novel methods of producing stable trimetrexate free base compounds, including crystalline trimetrexate monohydrate. The crystalline monohydrate form provides increased stability over the anhydrous form.

  本发明提供了2,4-二氨基-5-甲基-6-[(3,4,5-三甲氧基苯胺基)甲基]喹嗪或三甲嘧啶的热稳定形式。本发明揭示了属于空间群P1（#2）的三斜晶胞，尺寸约为a=7.699Å，b=9.606Å和c=13.012Å的2,4-二氨基-5-甲基-6-[(3,4,5-三甲氧基苯胺基)甲基]喹嗪单水合物或三甲嘧啶单水合物。本发明还揭示了一种新的席夫碱化合物，2,4-二氨基-5-甲基-6-[(3,4,5-三甲氧基苯亚胺基)-甲烯基]喹嗪。本发明还提供了生产稳定的三甲嘧啶游离碱化合物的新方法，包括结晶三甲嘧啶单水合物。晶体单水合物形式提供了比无水形式更高的稳定性。
• EP0804197A4
  申请人：——

  公开号：EP0804197A4

  公开（公告）日：1998-09-30
• CRYSTALLINE TRIMETREXATE SALTS AND THE PROCESS FOR MAKING THE SAME
  申请人：Kennedy, Paul E.

  公开号：EP0804197A1

  公开（公告）日：1997-11-05
• THERMALLY STABLE TRIMETREXATES AND PROCESSES FOR PRODUCING THE SAME
  申请人：U.S. BIOSCIENCE, INC.

  公开号：EP1080079A1

  公开（公告）日：2001-03-07