2-carbamoyloxy methyl benzoate | 6039-48-1

• 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: 2-carbamoyloxy methyl benzoate
• 英文别名: 2-carbamoyloxy-benzoic acid methyl ester；Kohlensaeure-(2-carbomethoxy-phenylester)-amid；Salicylsaeuremethylester-O-carbonsaeureamid；2-Carbamoyloxy-benzoesaeure-methylester；Carbaminylsalicylsaeuremethylester；Carbamidsaeure-<2-methoxycarbonyl-phenylester>；Salicylic acid, methyl ester, carbamate；methyl 2-carbamoyloxybenzoate
• CAS: 6039-48-1
• 化学式: C₉H₉NO₄
• 分子量: 195.175
• InChiKey: DAPZNUCWKJQPMG-UHFFFAOYSA-N

物化性质

• 熔点：
  144-145 °C
• 沸点：
  368.7±34.0 °C(Predicted)
• 密度：
  1.282±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  78.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-carbamoyloxy methyl benzoate 以72%的产率得到
  参考文献：
  名称：

  KAMAL, AHMED;RAO, ADARI B.;SATTUR, PRALHAD B., J. ORG. CHEM., 53,(1988) N 17, 4112-4114

  摘要：

  DOI：
• 作为产物：
  描述：

  o-Methoxycarbonylphenylchlorformat 在 乙醚 、 氨 作用下， 生成 2-carbamoyloxy methyl benzoate
  参考文献：
  名称：

  Einhorn; v. Bagh, Chemische Berichte, 1910, vol. 43, p. 329

  摘要：

  DOI：

文献信息

• A MEDICAMENT FOR TREATING INFLUENZA CHARACTERIZED BY COMBINING A CAP-DEPENDENT ENDONUCLEASE INHIBITOR AND AN ANTI-INFLUENZA DRUG
  申请人：Shionogi & Co., Ltd.

  公开号：US20200261481A1

  公开（公告）日：2020-08-20

  A medicament characterized in that (A) a compound represented by the formula (I): its pharmaceutically acceptable salt, or a solvate thereof, wherein P is hydrogen or a group to form a prodrug; A 1 is CR 1A R 1B , S or O; A 2 is CR 2A R 2B , S or O; A 3 is CR 3A R 3B , S or O; A 4 is each independently CR 4A R 4B , S or O; the number of hetero atoms among atoms constituting the ring which consists of A 1 , A 2 , A 3 , A 4 , nitrogen atom adjacent to A 1 and carbon atom adjacent to A 4 is 1 or 2; R 1A and R 1B are each independently hydrogen, halogen, alkyl or the like; R 2A and R 2B are each independently hydrogen, halogen, alkyl, or the like; R 3A and R 3B are each independently hydrogen, halogen, alkyl, or the like; R 4A are each independently hydrogen, halogen, alkyl, or the like; R 4B are each independently hydrogen, halogen, alkyl, or the like; R 3A and R 3B may be taken together with an adjacent carbon atom to form non-aromatic carbocycle or non-aromatic heterocycle; n is any integer of 1 to 2; and R 1 is or the like, is combined with (B) compound(s) having an anti-influenza activity, its pharmaceutically acceptable salt or a solvate thereof and/or an antibody having anti-influenza activity, is useful for treating or preventing influenza.

  一种药物，其特征在于（A）由以下式（I）表示的化合物： 其药学上可接受的盐，或其溶剂合物， 其中 P为氢或形成前药的基团; A 1 为CR 1A R 1B 、S或O; A 2 为CR 2A R 2B 、S或O; A 3 为CR 3A R 3B 、S或O; A 4 分别为独立的CR 4A R 4B 、S或O; 构成由A 1 、A 2 、A 3 、A 4 、邻接到A 1 的氮原子和邻接到A 4 的碳原子的环的原子中的杂原子数为1或2; R 1A 和R 1B 分别为独立的氢、卤素、烷基或类似物; R 2A 和R 2B 分别为独立的氢、卤素、烷基或类似物; R 3A 和R 3B 分别为独立的氢、卤素、烷基或类似物; R 4A 分别为独立的氢、卤素、烷基或类似物; R 4B 分别为独立的氢、卤素、烷基或类似物; R 3A 和R 3B 可以与相邻的碳原子结合形成非芳香碳环或非芳香杂环; n为1到2的任意整数; 和 R 1 为 或类似物， 与具有抗流感活性的（B）化合物，其药学上可接受的盐或其溶剂合物和/或具有抗流感活性的抗体结合，用于治疗或预防流感。
• O-carbamoyl salicylates and their preparation
  申请人：Council of Scientific and Industrial Research

  公开号：EP0090510A2

  公开（公告）日：1983-10-05

  A number of new compounds useful as analgesics, antipyretics and anti-inflammatory agents in mammals being O-carbamoyl salicylates have been discovered. Only one of the salicylates, being O-carbamoyl methyl salicylate is known but nothing about its pharmacological activity. This invention provides novel O-carbamoyl salicylates with aforesaid properties and a novel method of producing same by reacting a salicylate with a chloro sulphonic acid. A typical compound bears the formula

  发现了许多可用作哺乳动物镇痛剂、解热剂和消炎剂的新化合物，它们都是 O-氨基甲酰基水杨酸盐。人们只知道其中一种水杨酸盐，即 O-氨基甲酰基甲基水杨酸盐，但对其药理活性却一无所知。本发明提供了具有上述特性的新型 O-氨基甲酰基水杨酸盐，以及通过水杨酸盐与氯磺酸反应制备水杨酸盐的新方法。典型化合物的化学式为
• Medicament for treating influenza characterized by combining a Cap-dependent endonuclease inhibitor and an anti-influenza drug
  申请人：Shionogi & Co., Ltd.

  公开号：US11040048B2

  公开（公告）日：2021-06-22

  A medicament characterized in that (A) a compound represented by the formula (I): its pharmaceutically acceptable salt, or a solvate thereof, wherein P is hydrogen or a group to form a prodrug; A1 is CR1AR1B, S or O; A2 is CR2AR2B, S or O; A3 is CR3AR3B, S or O; A4 is each independently CR4AR4B, S or O; the number of hetero atoms among atoms constituting the ring which consists of A1, A2, A3, A4, nitrogen atom adjacent to A1 and carbon atom adjacent to A4 is 1 or 2; R1A and R1B are each independently hydrogen, halogen, alkyl or the like; R2A and R2B are each independently hydrogen, halogen, alkyl, or the like; R3A and R3B are each independently hydrogen, halogen, alkyl, or the like; R4A are each independently hydrogen, halogen, alkyl, or the like; R4B are each independently hydrogen, halogen, alkyl, or the like; R3A and R3B may be taken together with an adjacent carbon atom to form non-aromatic carbocycle or non-aromatic heterocycle; n is any integer of 1 to 2; and R1 is or the like, is combined with (B) compound(s) having an anti-influenza activity, its pharmaceutically acceptable salt or a solvate thereof and/or an antibody having anti-influenza activity, is useful for treating or preventing influenza.

  一种药物，其特征在于 (A) 由式 (I) 所代表的化合物： 其药学上可接受的盐或其溶液、 其中 P 是氢或可形成原药的基团； A1 是 CR1AR1B、S 或 O A2 是 CR2AR2B，S 或 O A3 是 CR3AR3B，S 或 O； A4各自独立地为CR4AR4B、S或O； 在由 A1、A2、A3、A4、与 A1 相邻的氮原子和与 A4 相邻的碳原子构成的环的原子中，杂原子的数目为 1 或 2； R1A 和 R1B 各自独立地为氢、卤素、烷基或类似物； R2A 和 R2B 各自独立地为氢、卤素、烷基或类似物； R3A 和 R3B 各自独立地为氢、卤素、烷基或类似物； R4A 各自独立地为氢、卤素、烷基或类似物； R4B 各自独立地为氢、卤素、烷基或类似物； R3A 和 R3B 可与相邻碳原子一起形成非芳香族碳环或非芳香族杂环； n 是 1 到 2 的任意整数；以及 R1 是 或类似内容、 与（B）具有抗流感活性的化合物、其药学上可接受的盐或其溶解物和/或具有抗流感活性的抗体结合，可用于治疗或预防流感。
• O-Carbamoylsalicylates: agents for modification of hemoglobins
  作者：Kumarapuram N. Parameswaran、Guey Yeh Shi、Irving M. Klotz

  DOI：10.1021/jm00388a034

  日期：1987.5

  To combine the attractive features of cyanate and of O-acetylsalicylate as hemoglobin-modifying agents we have prepared carbamoylsalicylate. This compound is a close analogue of aspirin and also resembles a masked cyanate. O-Carbamoylsalicylate and some related carbamates modify hemoglobin substantially, even at 5 mM concentration.
• Synthesis of 2-carbamoyloxy benzoates as analgesic and anti-inflammatory agents
  作者：A Kamal

  DOI：10.1016/0223-5234(88)90148-1

  日期：1988.10