6-甲基-1,3-二氧杂环戊并[4,5-f]苯并噻唑 | 4791-94-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• 中文名称: 6-甲基-1,3-二氧杂环戊并[4,5-f]苯并噻唑
• 英文名称: 6-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazole
• 英文别名: 6-Methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol；2-Methyl-5,6-methylendioxy-benzthiazol；1,3-Dioxolo(4,5-f)benzothiazole, 6-methyl-；6-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazole
• CAS: 4791-94-0
• 化学式: C₉H₇NO₂S
• mdl: MFCD00185337
• 分子量: 193.226
• InChiKey: DYHNUNYGLLPGKS-UHFFFAOYSA-N

物化性质

• 熔点：
  123-124 °C
• 沸点：
  195-200 °C(Press: 20 Torr)
• 密度：
  1.445±0.06 g/cm3(Predicted)
• 溶解度：
  13.1 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  59.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-甲硫基苯并噻唑 、 6-甲基-1,3-二氧杂环戊并[4,5-f]苯并噻唑 、 对甲苯磺酸甲酯 在 吡啶 作用下， 生成 (3-methyl-benzothiazol-2-yl)-(7-methyl-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl)-methinium ; toluene-4-sulfonate
  参考文献：
  名称：

  319.烷氧基在氮环化合物中的反应性。第一部分：制备对称和不对称硫氰酸的通用方法

  摘要：

  DOI：

  10.1039/jr9490001503
• 作为产物：
  描述：

  bis-(6-nitro-benzo[1,3]dioxol-5-yl)-disulfide 在 乙酸酐 、 溶剂黄146 、 锌 作用下， 生成 6-甲基-1,3-二氧杂环戊并[4,5-f]苯并噻唑
  参考文献：
  名称：

  319.烷氧基在氮环化合物中的反应性。第一部分：制备对称和不对称硫氰酸的通用方法

  摘要：

  DOI：

  10.1039/jr9490001503

文献信息

• [EN] TRICYCLIC HETEROARYL-SUBSTITUTED QUINOLINE AND AZAQUINOLINE COMPOUNDS AS PAR4 INHIBITORS<br/>[FR] COMPOSÉS TRICYCLIQUES DE QUINOLÉINE ET D'AZAQUINOLINE À SUBSTITUTION HÉTÉROARYLE INHIBITEURS DE PAR4
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018013776A1

  公开（公告）日：2018-01-18

  Disclosed are compounds of Formula (I) to (VIII): (I) (II) (III) (IV) (V) (VI) (VII) (VIII) or a stereoisomer, tautomer, pharmaceutically acceptable salt, solvate or prodrug thereof, wherein R3 is a tricyclic heteroaryl group substituted with R3a and zero to 2 R3b; and R1, R2, R3a, R3b, R4, and n are defined herein. Also disclosed are methods of using such compounds as PAR4 inhibitors, and pharmaceutical compositions comprising such compounds. These compounds are useful in inhibiting or preventing platelet aggregation, and are useful for the treatment of a thromboembolic disorder or the primary prophylaxis of a thromboembolic disorder.

  揭示了化合物的结构式（I）至（VIII）：（I）（II）（III）（IV）（V）（VI）（VII）（VIII）或其立体异构体、互变异构体、药学上可接受的盐、溶剂合物或前药，其中R3是一个三环杂芳基，其上取代有R3a和零至2个R3b；R1、R2、R3a、R3b、R4和n在此有定义。还揭示了将这些化合物用作PAR4抑制剂的方法，以及包含这些化合物的药物组合物。这些化合物在抑制或预防血小板聚集方面很有用，并且可用于治疗血栓栓塞性疾病或血栓栓塞性疾病的初级预防。
• 2-SUBSTITUTED BENZOTHIAZOLYL-3-SUBSTITUTED PHENYL-5-SUBSTITUTED SULFONATED PHENYL-2H-TETRAZOLIUM SALT, REAGENT FOR BIOLOGICAL COMPONENT CONCENTRATION MEASUREMENT CONTAINING SAID SALT, AND BIOLOGICAL COMPONENT CONCENTRATION MEASUREMENT METHOD USING SAID SALT
  申请人：TERUMO KABUSHIKI KAISHA

  公开号：US20190185465A1

  公开（公告）日：2019-06-20

  A 2-substituted benzothiazolyl-3-substituted phenyl-5-substituted sulfonated phenyl-2H-tetrazolium salt represented by the following Formula (1): wherein, R 1 can be a hydrogen atom, a hydroxyl group, a methoxy group, and an ethoxy group; R 2 can be a nitro group, —OR 4 , and a carboxyl group; R 3 is a hydrogen atom, a methyl group, or an ethyl group, while at least one is a methyl group or an ethyl group; R 4 is a methyl group or an ethyl group; m is 1 or 2; n is an integer from 0 to 2; p is 0 or 1; n+p is 1 or greater; q is 1 or 2; when q is 2, the OR 3 's are disposed adjacently to each other and may form a ring; and X is a hydrogen atom or an alkali metal atom.

  以下是由式（1）表示的2-取代苯并噻唑基-3-取代苯基-5-取代磺酸苯基-2H-四唑盐： 其中，R1可以是氢原子、羟基、甲氧基和乙氧基；R2可以是硝基、—OR4和羧基；R3是氢原子、甲基或乙基，至少一个是甲基或乙基；R4是甲基或乙基；m为1或2；n是0到2的整数；p为0或1；n+p≥1；q为1或2；当q为2时，OR3相邻排列并且可以形成环；X为氢原子或碱金属原子。
• 2-SUBSTITUTED BENZOTHIAZOLYL-3-SUBSTITUTED PHENYL-5-SUBSTITUTED SULFONATED PHENYL-2H-TETRAZOLIUM SALT, BIOLOGICAL COMPONENT CONCENTRATION MEASUREMENT REAGENT CONTAINING SAID SALT, AND BIOLOGICAL COMPONENT CONCENTRATION MEASUREMENT METHOD USING SAID SALT
  申请人：Terumo Kabushiki Kaisha

  公开号：EP3514156A1

  公开（公告）日：2019-07-24

  A 2-substituted benzothiazolyl-3-substituted phenyl-5-substituted sulfonated phenyl-2H-tetrazolium salt represented by the following Formula (1): wherein, R1 can bea hydrogen atom, a hydroxyl group, a methoxy group, and an ethoxy group; R2 can be a nitro group, -OR4, and a carboxyl group; R3 is a hydrogen atom, a methyl group, or an ethyl group, while at least one is a methyl group or an ethyl group; R4 is a methyl group or an ethyl group; m is 1 or 2; n is an integer from 0 to 2; p is 0 or 1; n + p is 1 or greater; q is 1 or 2; when q is 2, the OR3's are disposed adjacently to each other andmayform a ring; and X is a hydrogen atom or an alkali metal atom.

  由下式（1）表示的 2-取代苯并噻唑基-3-取代苯基-5-取代磺化苯基-2H-四唑盐： 其中，R1 可以是氢原子、羟基、甲氧基和乙氧基；R2 可以是硝基、-OR4 和羧基；R3 是氢原子、甲基或乙基，而至少有一个是甲基或乙基；R4 是甲基或乙基；m 是 1 或 2；n 是 0 至 2 的整数；p 是 0 或 1；n + p 是 1 或更大；q 是 1 或 2；当 q 是 2 时，OR3 相互邻接并可形成一个环；X 是氢原子或碱金属原子。
• 2-substituted benzothiazolyl-3-substituted phenyl-5-substituted sulfonated phenyl-2H-tetrazolium salt, reagent for biological component concentration measurement containing said salt, and biological component concentration measurement method using said salt
  申请人：TERUMO KABUSHIKI KAISHA

  公开号：US10851094B2

  公开（公告）日：2020-12-01

  A 2-substituted benzothiazolyl-3-substituted phenyl-5-substituted sulfonated phenyl-2H-tetrazolium salt represented by the following Formula (1): wherein, R1 can be a hydrogen atom, a hydroxyl group, a methoxy group, and an ethoxy group; R2 can be a nitro group, —OR4, and a carboxyl group; R3 is a hydrogen atom, a methyl group, or an ethyl group, while at least one is a methyl group or an ethyl group; R4 is a methyl group or an ethyl group; m is 1 or 2; n is an integer from 0 to 2; p is 0 or 1; n+p is 1 or greater; q is 1 or 2; when q is 2, the OR3's are disposed adjacently to each other and may form a ring; and X is a hydrogen atom or an alkali metal atom.

  由下式(1)代表的2-取代苯并噻唑基-3-取代苯基-5-取代磺化苯基-2H-四唑盐： 其中，R1 可以是氢原子、羟基、甲氧基和乙氧基；R2 可以是硝基、-OR4 和羧基；R3 是氢原子、甲基或乙基，而至少有一个是甲基或乙基； R4 是甲基或乙基；m 是 1 或 2；n 是 0 至 2 的整数；p 是 0 或 1；n+p 是 1 或更大；q 是 1 或 2；当 q 是 2 时，OR3 彼此相邻排列，可形成一个环；X 是氢原子或碱金属原子。
• Polymethine dyestuffs
  申请人：ILFORD LTD

  公开号：US02600380A1

  公开（公告）日：1952-06-17