3-(methoxycarbonylmethylthio)propanoic acid | 93274-67-0

• 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: 3-(methoxycarbonylmethylthio)propanoic acid
• 英文别名: 3-(2-methoxy-2-oxoethylsulfanyl)-propanoic acid；3(Methoxycarbonylmethylthio)propionic acid；3-[(2-Methoxy-2-oxoethyl)sulfanyl]propanoic acid；3-(2-methoxy-2-oxoethyl)sulfanylpropanoic acid
• CAS: 93274-67-0
• 化学式: C₆H₁₀O₄S
• mdl: MFCD11646610
• 分子量: 178.209
• InChiKey: KNBKPLSCDWAFFY-UHFFFAOYSA-N

物化性质

• 沸点：
  307.8±27.0 °C(Predicted)
• 密度：
  1.276±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  11
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  88.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(methoxycarbonylmethylthio)propanoic acid 、 苯硫酚 在 N-甲基咪唑 、 对甲苯磺酰氯 作用下， 以 乙腈 为溶剂， 反应 2.5h， 生成 S-phenyl 3-(methoxycarbonylmethylthio)propanoate
  参考文献：
  名称：

  Regioselective Synthesis of Methyl 3-Thiothiophene-2-carboxylate Derivatives Utilizing a Dehydration-Type Ti-Dieckmann Condensation

  摘要：

  DOI：

  10.3987/com-07-s(k)56
• 作为产物：
  描述：

  t-butyl 3-(methoxycarbonylmethylthio)propanoate 在 甲酸 作用下， 反应 7.0h， 生成 3-(methoxycarbonylmethylthio)propanoic acid
  参考文献：
  名称：

  Regioselective Synthesis of Methyl 3-Thiothiophene-2-carboxylate Derivatives Utilizing a Dehydration-Type Ti-Dieckmann Condensation

  摘要：

  DOI：

  10.3987/com-07-s(k)56

文献信息

• Substituted 3,4-dihydroxy phenylethylamino compounds
  申请人：Fisons plc

  公开号：US04922022A1

  公开（公告）日：1990-05-01

  Novel compounds of the formula ##STR1## in which one of R.sub.30 and R.sub.40 represents a substituted phenylalkyl group, the other of R.sub.30 and R.sub.40 represents hydrogen or halogen, and R.sub.50 and R.sub.60 each independently represent hydrogen or alkyl; in addition R.sub.60 may represent a substituted alkyl chain interrupted by N. The compounds of the invention are useful for the treatment or prophylaxis of renal failure or cardiovascular disease.

  公式为##STR1##的新化合物，其中R.sub.30和R.sub.40中的一个代表取代苯基烷基基团，另一个代表氢或卤素，R.sub.50和R.sub.60各自独立地代表氢或烷基；此外，R.sub.60还可以表示被N打断的取代烷基链。本发明的化合物可用于治疗或预防肾衰竭或心血管疾病。
• Aromatic compounds
  申请人：Fisons plc

  公开号：US04883804A1

  公开（公告）日：1989-11-28

  There are described compounds of formula I, ##STR1## in which X represents a C2 to 8 alkylene chain optionally interrupted by a double bond or by S(O).sub.n, wherein n is 0, 1 or 2; Y represents O or NH, l and m each independently represent 2, 3 or 4, R.sub.10 represents phenyl substituted by one or more substituents R.sub.23, which may be the same or different; or R.sub.10 represents pyridyl, a saturated carbocyclic group, alkyl C 1 to 6 or hydrogen, R.sub.15 represents hydrogen or together with R.sub.23 forms a (CH.sub.2).sub.p chain, wherein p represents 0, 1 or 2; R.sub.20, R.sub.21, R.sub.22 and R.sub.23, which may be the same or different, independently represent hydrogen, alkyl C 1 to 6, NHR.sub.25, SH, NO.sub.2, halogen, CF.sub.3, SO.sub.2 R.sub.30, CH.sub.2 OH or OH, wherein R.sub.25 represents hydrogen, alkyl C 1 to 6, alkanoyl C 1 to 6 or SO.sub.2 alkyl C 1 to 6, and R.sub.30 represents alkyl C 1 to 6 or NH.sub.2, provided that when X represents an uninterrupted C4 alkylene chain, Y represents NH, m represents 2, l represents 2, R.sub.10 represents phenyl, R.sub.15 represents hydrogen, and R.sub.21, R.sub.22 and R.sub.23 represent hydrogen, then R.sub.20 does not represent hydrogen or 4-OH, and pharmaceutically acceptable salts and solvates thereof. There are also described processes for the preparation of the compounds of formula I and pharmaceutical compositions containing them. The compounds of the invention may be used in the treatment or prophylaxis of renal failure or cardiovascular disorders.

  描述了一种化合物的化学式I，其中X代表一个C2到8的烷基链，可选择地由一个双键或S(O).sub.n中断，其中n为0、1或2；Y代表O或NH，l和m各自独立地代表2、3或4，R.sub.10代表苯基，被一个或多个取代基R.sub.23取代，这些取代基可以相同也可以不同；或者R.sub.10代表吡啶基、饱和碳环基、烷基C 1到6或氢，R.sub.15代表氢或与R.sub.23一起形成(CH.sub.2).sub.p链，其中p代表0、1或2；R.sub.20、R.sub.21、R.sub.22和R.sub.23，这些可以相同也可以不同，独立地代表氢、烷基C 1到6、NHR.sub.25、SH、NO.sub.2、卤素、CF.sub.3、SO.sub.2 R.sub.30、CH.sub.2 OH或OH，其中R.sub.25代表氢、烷基C 1到6、烷酰基C 1到6或SO.sub.2烷基C 1到6，R.sub.30代表烷基C 1到6或NH.sub.2，条件是当X代表一个不间断的C4烷基链时，Y代表NH，m代表2，l代表2，R.sub.10代表苯基，R.sub.15代表氢，R.sub.21、R.sub.22和R.sub.23代表氢，那么R.sub.20不代表氢或4-OH，以及其药学上可接受的盐和溶剂化合物。还描述了一种制备化合物的方法和含有它们的药物组合物。该发明的化合物可用于治疗或预防肾功能衰竭或心血管疾病。
• [EN] SUBSTITUTED OXAZOLES FOR THE TREATMENT OF INFLAMMATION<br/>[FR] OXAZOLES SUBSTITUES UTILISES DANS LE TRAITEMENT D'INFLAMMATIONS
  申请人：G.D. SEARLE & CO.

  公开号：WO1996036617A1

  公开（公告）日：1996-11-21

  (EN) A class of substituted oxazoles is described for use in treating inflammation and inflammation-related disorders. Compounds of particular interest are defined by formula (I), wherein R is selected from hydrido, halo, mercapto, hydroxyl, carboxyalkylthio, carboxyalkylthioalkyl, carboxyalkoxy, carboxyalkoxyalkyl, haloalkoxy, alkylthio, alkylsulfinyl, alkylsulfonyl, alkoxy, aryloxy, aralkoxy, alkylamino, aminocarbonyl, alkoxyalkyl, carboxy(haloalkyl), alkyl, hydroxyalkyl, haloalkyl, alkenyl, hydroxyalkenyl, alkynyl, hydroxyalkynyl, cycloalkyl, cycloalkylalkyl, aminoalkyl, hydroxyalkoxyalkyl, alkylcarbonyl, phosphonylalkyl, amino acid residue, heterocyclylalkyl, cyanoalkyl, alkoxycarbonyl, alkoxycarbonylalkyl, carboxy, carboxyalkyl, arylthioalkyl, aminocarbonylalkyl, alkylcarbonylaminoalkyl, alkoxycarbonylaminoalkyl, aralkoxycarbonylaminoalkyl, aryl, heteroaryl, aralkyl, aryloxyalkyl, aralkoxyalkyl, heteroaryloxyalkyl and heteroarylalkoxyalkyl; wherein R1 is selected from cycloalkyl, cycloalkenyl, aryl and heterocyclyl, wherein R1 is optionally substituted at a substitutable position by alkyl, alkylamino, alkoxy and halo; wherein R2 is selected from alkyl and amino; and wherein R3 is selected from hydrido and alkyl.(FR) L'invention se rapporte à une classe d'oxazoles substitués destinés à être utilisés dans le traitement d'inflammations ou de troubles liés à des inflammations. Des composés d'intérêt particulier sont définis par la formule (I) dans laquelle R est sélectionné parmi hydrido, halo, mercapto, hydroxyle, carboxyalkylthio, carboxyalkylthioalkyle, carboxyalcoxy, carboxyalcoxyalkyle, haloalcoxy, alkylthio, alkylsulfinyle, alkylsulfonyle, alcoxy, aryloxy, aralcoxy, alkylamino, aminocarbonyle, alcoxyalkyle, carboxy(haloalkyle), alkyle, hydroxyalkyle, haloalkyle, alcényle, hydroxyalcényle, alkynyle, hydroxyalkynyle, cycloalkyle, cycloalkylalkyle, aminoalkyle, hydroxyalcoxyalkyle, alkylcarbonyle, phosphonylalkyle, un résidu aminoacide, hétérocyclylalkyle, cyanoalkyle, alcoxycarbonyle, alcoxycarbonylalkyle, carboxy, carboxyalkyle, arylthioalkyle, aminocarbonylalkyle, alkylcarbonylaminoalkyle, alcoxycarbonylaminoalkyle, aralcoxycarbonylaminoalkyle, aryle, hétéroaryle, aralkyle, aryloxyalkyle, aralcoxyalkyle, hétéroaryloxyalkyle et hétéroarylalcoxyalkyle; où R1 est sélectionné parmi cycloalkyle, cycloalcényle, aryle et hétérocyclyle, R1 étant éventuellement substitué à une position substituable par alkyle, alkylamino, alcoxy et halo; où R2 est sélectionné parmi alkyle et amino; et où R3 est sélectionné parmi hydrido et alkyle.

  (中文) 描述了一类替代噁唑用于治疗炎症和与炎症相关的疾病。特别感兴趣的化合物由公式（I）定义，其中R从氢化物，卤素，巯基，羟基，羧基烷基硫，羧基烷基硫烷基，羧基烷氧基，羧基烷氧基烷基，卤代烷氧基，烷基硫，烷基亚磺酰基，烷氧基，芳氧基，芳基氧烷基，烷基氨基，氨基羰基，烷氧基烷基，羧基（卤代烷基），烷基，羟基烷基，卤代烷基，烯基，羟基烯基，炔基，羟基炔基，环烷基，环烷基烷基，氨基烷基，羟基烷氧基烷基，烷基羰基，磷酸酯基烷基，氨基酸残基，杂环烷基烷基，氰基烷基，烷氧羰基，烷氧羰基烷基，羧基，羧基烷基，芳基硫烷基，氨基羰基烷基，烷基羰基氨基烷基，烷氧羰基氨基烷基，芳基氧羰基氨基烷基，芳基，杂环芳基，芳基氧烷基，芳基氧烷基烷基，杂环芳基氧烷基和杂环芳基氧烷基烷基中选择; 其中R1从环烷基，环烯基，芳基和杂环烷基中选择，其中R1在可替换位置上可选地被烷基，烷基氨基，烷氧基和卤素取代; 其中R2从烷基和氨基中选择; 而R3从氢化物和烷基中选择。
• Carbothiolation of Styrenes by Visible‐Light‐Induced Thiyl Radicals: C3‐Functionalization of Benzofuran‐2(3 <i>H</i> )‐ones
  作者：Dailin Xi、Cong Lu、Dong Jing、Ke Zheng

  DOI：10.1002/ejoc.202200688

  日期：2022.8.12

  A three-component coupling reaction based on the novel precursor of thiyl radical was developed for constructing structurally valuable sulfur-containing 3,3-disubstituted benzofuran-2(3H)-one derivatives. The system is driven by EDA complex assembled between substrates, which means thiyl radical can be generated without external assistance, significantly highlighting the efficiency of this methodology

  开发了一种基于新型硫自由基前体的三组分偶联反应，用于构建具有结构价值的含硫 3,3-二取代苯并呋喃-2(3 H )-酮衍生物。该系统由组装在基板之间的 EDA 复合物驱动，这意味着可以在没有外部帮助的情况下生成硫自由基，显着突出了该方法的效率。
• Fluoride ion-catalyzed conjugate addition for easy synthesis of 3-sulfanylpropionic acid from thiol and α,β-unsaturated carboxylic acid
  作者：Shijay Gao、Chi Tseng、Cheng Hsuan Tsai、Ching-Fa Yao

  DOI：10.1016/j.tet.2007.11.064

  日期：2008.2

  3-Sulfanylpropionic acids are obtained in excellent yields by proceeding through a simple, mild, and efficient procedure utilizing tetrabutylammonium fluoride (TBAF) as catalyst. (C) 2007 Published by Elsevier Ltd.