3-methoxy-4-methyl-5-methylthiothiophene-2-carboxylic acid | 129147-17-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 3-methoxy-4-methyl-5-methylthiothiophene-2-carboxylic acid
• 英文别名: 3-Methoxy-4-methyl-5-methylsulfanylthiophene-2-carboxylic acid
• CAS: 129147-17-7
• 化学式: C₈H₁₀O₃S₂
• 分子量: 218.298
• InChiKey: KQDGXNPCOKWAQF-UHFFFAOYSA-N

物化性质

• 沸点：
  342.8±42.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  100
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-methoxy-4-methyl-5-methylthiothiophene-2-carboxylic acid 以89%的产率得到4-Methoxy-3-methyl-2-methylsulfanyl-thiophene
  参考文献：
  名称：

  A New Route for the Synthesis of 3-Methoxythiophenes

  摘要：

  A new synthesis of 4-substituted, 5-substituted and 4,5-disubstituted 3-methoxythiophenes is reported. The reaction takes place in three steps in nealy quantitative yields starting from methyl 3-hydroxythiophene-2-carboxylates.

  DOI：

  10.3987/com-96-7512
• 作为产物：
  描述：

  methyl 3-methoxy-4-methyl-5-methylthiothiophene-2-carboxylate 在 sodium hydroxide 作用下， 反应 0.5h， 以90%的产率得到3-methoxy-4-methyl-5-methylthiothiophene-2-carboxylic acid
  参考文献：
  名称：

  A New Route for the Synthesis of 3-Methoxythiophenes

  摘要：

  A new synthesis of 4-substituted, 5-substituted and 4,5-disubstituted 3-methoxythiophenes is reported. The reaction takes place in three steps in nealy quantitative yields starting from methyl 3-hydroxythiophene-2-carboxylates.

  DOI：

  10.3987/com-96-7512

文献信息

• Organic compounds and their use as pharmaceuticals
  申请人：Lilly Industries Limited

  公开号：US05041461A1

  公开（公告）日：1991-08-20

  A pharmaceutically-active compound of the formula ##STR1## in which R.sup.1 is C.sub.1-4 alkythio, C.sub.1-4 alkylsulphinyl or C.sub.1-4 alkylsulphonyl, R.sup.2 is C.sub.1-4 alkyl, R.sup.3 is C.sub.1-4 alkyl or C.sub.2-4 alkenyl, and X is (i) --(CH.sub.2).sub.n N(R.sup.4).sub.2 where each R.sup.4 independently is C.sub.1-4 alkyl, C.sub.2-4 alkenyl or optionally substituted C.sub.6 H.sub.5 CH.sub.2 --, and n is 1, 2 or 3, or (ii) a 5- to 8-membered alicyclic group containing one or two nitrogen atoms and directly attached to the amido nitrogen or attached by a C.sub.1-3 alkylene chain; and salts thereof.

  公式为##STR1##的药用活性化合物，其中R.sup.1为C.sub.1-4烷硫基，C.sub.1-4烷基亚砜基或C.sub.1-4烷基磺酰基，R.sup.2为C.sub.1-4烷基，R.sup.3为C.sub.1-4烷基或C.sub.2-4烯基，X为(i) --(CH.sub.2).sub.n N(R.sup.4).sub.2，其中每个独立的R.sup.4为C.sub.1-4烷基，C.sub.2-4烯基或可选择地取代的C.sub.6 H.sub.5 CH.sub.2 --，n为1、2或3，或(ii)含有一个或两个氮原子并直接连接到酰胺氮或通过C.sub.1-3烷基链连接的5-至8-成员脂环基；及其盐。
• Organic componds and their use as pharmaceuticals
  申请人：LILLY S.A.

  公开号：EP0361961A1

  公开（公告）日：1990-04-04

  A pharmaceutically-active compound of the formula in which R¹ is C₁₋₄ alkylthio, C₁₋₄ alkylsulphinyl or C₁₋₄ alkylsulphonyl, R² is C₁₋₄ alkyl, R³ is C₁₋₄ alkyl or C₂₋₄ alkenyl, and X is (i) -(CH₂)nN(R⁴)₂ where each R⁴ independently is C₁₋₄ alkyl, C₂₋₄ alkenyl or optionally substituted C₆H₅CH₂-, and n is 1, 2 or 3, or (ii) a 5- to 8-membered alicyclic group containing one or two nitrogen atoms and directly attached to the amido nitrogen or attached by a C₁₋₃ alkylene chain; and salts thereof.

  一种药物活性化合物，其式如下 其中 R¹ 是 C₁₋₄ 烷硫基、C₁₋₄ 烷基亚磺酰基或 C₁₋₄ 烷基磺酰基，R² 是 C₁₋₄ 烷基，R³ 是 C₁₋₄ 烷基或 C₂₋₄ 烯基，X 是 (i) -(CH₂)nN(R⁴)₂ 其中每个 R⁴ 独立地是 C₁₋₄ 烷基、C₂₋₄烯基或任选取代的 C₆H₅CH₂-，且 n 为 1、2 或 3，或 (ii) 包含一个或两个氮原子并直接连接至氨基氮或通过 C₁₋₃亚烷基链连接的 5 至 8 元脂环基团；及其盐类。
• US5041461A
  申请人：——

  公开号：US5041461A

  公开（公告）日：1991-08-20