2-<(2-methoxycarbonyl)ethyl>-1,3-benzoxathiole | 100480-05-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-<(2-methoxycarbonyl)ethyl>-1,3-benzoxathiole
• 英文别名: methyl 3-[5-(3-methoxycarbonylpropionyloxy)-4,6,7-trimethyl-1,3-benzoxathiole-2-yl]propionate；4-O-[2-(3-methoxy-3-oxopropyl)-4,6,7-trimethyl-1,3-benzoxathiol-5-yl] 1-O-methyl butanedioate
• CAS: 100480-05-5
• 化学式: C₁₉H₂₄O₇S
• 分子量: 396.461
• InChiKey: NNJCHCJBQLSNAW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  27
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2-<(2-methoxycarbonyl)ethyl>-1,3-benzoxathiole 在 ammonium hydroxide 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 生成 3-(5-hydroxy-4,6,7-trimethyl-1,3-benzoxathiol-2-yl)propionamide
  参考文献：
  名称：

  1,3-benzoxathiole derivatives

  摘要：

  化合物公式（I）：##STR1##其中：R.sup.1代表氢原子，烷基，取代烷基，C.sub.2-C.sub.6烯基，芳基，取代芳基或者烷氧羰基，其中烷氧部分含有1至6个碳原子；R.sup.2代表氢原子，C.sub.1-C.sub.6烷基或者C.sub.3或C.sub.4烯基；R.sup.3代表氢原子或者C.sub.1-C.sub.6烷基；R.sup.4代表羟基，C.sub.1-C.sub.21脂肪族酰氧基或者环烷基芳基羧酰氧基；R.sup.5代表C.sub.1-C.sub.12烷基，C.sub.1-C.sub.6烷氧基，羟基，C.sub.1-C.sub.7脂肪族酰氧基或者环烷基芳基羧酰氧基；R.sup.6代表氢原子，C.sub.1-C.sub.6烷基或者C.sub.1-C.sub.6烷氧基；n为0、1或2；以及其药学上可接受的盐在治疗循环障碍和过敏症方面具有价值。

  公开号：

  US04691027A1
• 作为产物：
  描述：

  Succinic acid 2-[2,4-bis-(3-methoxycarbonyl-propionyloxy)-3,5,6-trimethyl-phenyldisulfanyl]-4-(3-methoxycarbonyl-propionyloxy)-3,5,6-trimethyl-phenyl ester methyl ester 在 溶剂黄146 、 锌 作用下， 反应 10.0h， 生成 2-<(2-methoxycarbonyl)ethyl>-1,3-benzoxathiole
  参考文献：
  名称：

  Studies on hindered phenols and analogs. 2. 1,3-Benzoxathioles having SRS-A inhibiting activity

  摘要：

  A series of hindered phenolic 1,3-benzoxathioles (7a-l) were prepared and investigated for biological properties. Many compounds had LPO-lowering, antisuperoxide inhibiting, SRS-A inhibiting, and 5-lipoxygenase inhibiting activities. Among them, 5-hydroxy-4,6,7-trimethyl-2-propyl-1,3-benzoxathiole (7d) and 3-(5-hydroxy-4,6,7-trimethyl-1,3-benzoxathiol-2-yl)propanol (7j) were most potent in SRS-A inhibiting and 5-lipoxygenase inhibiting activities, respectively, and were selected for further development as candidate drugs for the treatment of asthma.

  DOI：

  10.1021/jm00167a032

文献信息

• Lipid peroxide lowering 1,3-benzoxathiole derivative compositions and
  申请人：Sankyo Company, Limited

  公开号：US04871762A1

  公开（公告）日：1989-10-03

  Compounds formula (I): ##STR1## in which: R.sup.1 represents a hydrogen atom, an alkyl group, a substituted alkyl group, a C.sub.2 -C.sub.6 alkenyl group, an aryl group, a substituted aryl group or an alkoxycarbonyl group wherein the alkoxy part has from 1 to 6 carbon atoms; R.sup.2 represenets a hydrogen atom, a C.sub.1 -C.sub.6 alkyl group or a C.sub.3 or C.sub.4 alkenyl group; R.sup.3 represents a hydrogen atom or a C.sub.1 -C.sub.6 alkyl group; R.sup.4 represents a hydroxy group, a C.sub.1 -C.sub.21 aliphatic acyloxy group or a carbocyclic aryl carboxylic aryloxy group; R.sup.5 represents a C.sub.1 -C.sub.12 alkyl group, a C.sub.1 -C.sub.6 alkoxy group, a hydroxy group, a C.sub.1 -C.sub.7 aliphatic acyloxy group or a carbocyclic aryl carboxylic acyloxy group; R.sup.6 represents a hydrogen atom, a C.sub.1 -C.sub.6 alkyl group or a C.sub.1 -C.sub.6 alkoxy group; and n is 0, 1, or 2; and pharmaceutically acceptable salts thereof are valuable in the treatment of circulatory disorders and allergies.

  化合物式（I）：##STR1## 其中：R.sup.1代表氢原子、烷基、取代烷基、C.sub.2-C.sub.6烯基、芳基、取代芳基或烷氧羰基基团，其中烷氧部分具有1至6个碳原子；R.sup.2代表氢原子、C.sub.1-C.sub.6烷基或C.sub.3或C.sub.4烯基；R.sup.3代表氢原子或C.sub.1-C.sub.6烷基；R.sup.4代表羟基、C.sub.1-C.sub.21脂肪酰氧基团或环状芳基羧基芳氧基团；R.sup.5代表C.sub.1-C.sub.12烷基、C.sub.1-C.sub.6烷氧基、羟基、C.sub.1-C.sub.7脂肪酰氧基团或环状芳基羧基脂肪酰氧基团；R.sup.6代表氢原子、C.sub.1-C.sub.6烷基或C.sub.1-C.sub.6烷氧基；n为0、1或2；以及其药学上可接受的盐在治疗循环障碍和过敏方面具有价值。
• 1, 3-Benzoxathiole derivatives, their use and their preparation
  申请人：SANKYO COMPANY LIMITED

  公开号：EP0157603A2

  公开（公告）日：1985-10-09

  Compounds of formula (I): in which: R1 represents a hydrogen atom, an alkyl group, a substituted alkyl group, a C2-C6 alkenyl group, an aryl group, a substituted aryl group or a (C1-C6 alkoxycarbonyl group; R2 represents a hydrogen atom, a C1-C6 alkyl group or a C3 or C4 alkenyl group; R3 represents a hydrogen atom or a C1-C6 alkyl group; R4 represents a hydroxy group, a C1-C21 aliphatic acyloxy group or an aromatic acyloxy group; R5 represents a C1-C12 alkyl group, a C1-C6 alkoxy group, a hydroxy group, a C1-C7 aliphatic acyloxy group or an aromatic acyloxy group; R6 represents a hydrogen atom, a C1-C6 alkyl group or a C1-C6 alkoxy group; and n is 0, 1, or 2; and pharmaceutically acceptable salts thereof are valuable in the treatment of circulatory disorders and allergies.

  式(I)化合物： 其中 R1 代表氢原子、烷基、取代的烷基、C2-C6 烯基、芳基、取代的芳基或 C1-C6 烷氧基羰基； R2 代表氢原子、C1-C6 烷基或 C3 或 C4 烯基； R3 代表氢原子或 C1-C6 烷基；R4 代表羟基、C1-C21 脂肪族酰氧基或芳香族酰氧基； R5 代表 C1-C12 烷基、C1-C6 烷氧基、羟基、C1-C7 脂肪族酰氧基或芳香族酰氧基； R6 代表氢原子、C1-C6 烷基或 C1-C6 烷氧基；以及 n 是 0、1 或 2； 及其药学上可接受的盐类在治疗循环系统疾病和过敏症方面具有重要价值。
• YOSHIOKA, TAKAO;KITAZAWA, EIICHI;YAMAZAKI, MITSUO;IIZUKA, YOSHIO
  作者：YOSHIOKA, TAKAO、KITAZAWA, EIICHI、YAMAZAKI, MITSUO、IIZUKA, YOSHIO

  DOI：——

  日期：——
• US4691027A
  申请人：——

  公开号：US4691027A

  公开（公告）日：1987-09-01
• US4871762A
  申请人：——

  公开号：US4871762A

  公开（公告）日：1989-10-03