3-ethyl-4,5-dimethyl-pyrrole-2-carboxylic acid | 143064-88-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3-ethyl-4,5-dimethyl-pyrrole-2-carboxylic acid
• 英文别名: 3-Aethyl-4,5-dimethyl-pyrrol-2-carbonsaeure；3-Ethyl-4,5-dimethyl-pyrrol-2-carbonsaeure；3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylic Acid
• CAS: 143064-88-4
• 化学式: C₉H₁₃NO₂
• 分子量: 167.208
• InChiKey: FELJMFABBLYVBG-UHFFFAOYSA-N

物化性质

• 熔点：
  142 °C (decomp)
• 沸点：
  315.1±37.0 °C(Predicted)
• 密度：
  1.147±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  53.1
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-ethyl-4,5-dimethyl-pyrrole-2-carboxylic acid 在 三氯氧磷 作用下， 以 乙醚 为溶剂， -78.0~102.0 ℃ 、2.93 kPa 条件下， 生成 3-乙基-4,5-二甲基-1H-吡咯-2-甲醛
  参考文献：
  名称：

  Clezy, Peter S.; Fookes, Christopher J. R.; Prashar, Jognandan K., Australian Journal of Chemistry, 1989, vol. 42, # 6, p. 775 - 786

  摘要：

  DOI：
• 作为产物：
  描述：

  乙基3-乙基-4,5-二甲基-1H-吡咯-2-羧酸酯 在 sodium hydroxide 作用下， 生成 3-ethyl-4,5-dimethyl-pyrrole-2-carboxylic acid
  参考文献：
  名称：

  Fischer; Stangler, Justus Liebigs Annalen der Chemie, 1927, vol. 459, p. 96

  摘要：

  DOI：

文献信息

• Inhibitors of serine proteases, particularly HVC NS3-NS4A protease
  申请人：Cottrell M. Kevin

  公开号：US20050080017A1

  公开（公告）日：2005-04-14

  The present invention relates to compounds of formula I: or pharmaceutically acceptable salts thereof that inhibit serine protease activity, particularly the activity of hepatitis C virus NS3-NS4A protease. As such, they act by interfering with the life cycle of the hepatitis C virus and are useful as antiviral agents. The invention further relates to pharmaceutically acceptable compositions comprising said compounds either for ex vivo use or for administration to a patient suffering from HCV infection and to processes for preparing the compounds. The invention also relates to methods of treating an HCV infection in a patient by administering a pharmaceutical composition comprising a compound of this invention.

  本发明涉及公式I的化合物或其药学上可接受的盐，其抑制丝氨酸蛋白酶活性，特别是丙型肝炎病毒NS3-NS4A蛋白酶的活性。因此，它们通过干扰丙型肝炎病毒的生命周期而起作用，并且可用作抗病毒剂。本发明还涉及药学上可接受的组合物，包括上述化合物，用于体外使用或用于治疗患有HCV感染的患者的给药，以及制备该化合物的过程。本发明还涉及通过给予本发明中的化合物制备的药物组合物来治疗患有HCV感染的患者的方法。
• Pyrrol derivatives with antibacterial activity
  申请人：Green Morenike Oluyinka

  公开号：US20060223801A1

  公开（公告）日：2006-10-05

  Compounds of Formula (1) and their pharmaceutically acceptable salts are described: Formula (1) Processes for their preparation, pharmaceutical compositions containing them, their use as medicaments and their use in the treatment of bacterial infections are also described.

  本文描述了化学式（1）的化合物及其药用可接受的盐：化学式（1）。同时描述了其制备方法、含有它们的药物组合物、作为药物的用途以及在治疗细菌感染方面的应用。
• INHIBITORS OF SERINE PROTEASES, PARTICULARLY HCV NS3-NS4A PROTEASE
  申请人：Cottrell Kevin M.

  公开号：US20080125376A1

  公开（公告）日：2008-05-29

  The present invention relates to compounds of formula I: or pharmaceutically acceptable salts thereof that inhibit serine protease activity, particularly the activity of hepatitis C virus NS3-NS4A protease. As such, they act by interfering with the life cycle of the hepatitis C virus and are useful as antiviral agents. The invention further relates to pharmaceutically acceptable compositions comprising said compounds either for ex vivo use or for administration to a patient suffering from HCV infection and to processes for preparing the compounds. The invention also relates to methods of treating an HCV infection in a patient by administering a pharmaceutical composition comprising a compound of this invention.

  本发明涉及公式I的化合物：或其药学上可接受的盐，其抑制丝氨酸蛋白酶活性，特别是乙型肝炎病毒NS3-NS4A蛋白酶的活性。因此，它们通过干扰乙型肝炎病毒的生命周期来发挥作用，并且可用作抗病毒剂。本发明还涉及药学上可接受的组合物，包括上述化合物，用于体外使用或用于治疗患有HCV感染的患者的给药。本发明还涉及制备该化合物的方法。本发明还涉及通过给予本发明化合物的药物组合物治疗患有HCV感染的患者的方法。
• [EN] PYRROL DERIVATIVES WITH ANTIBACTERIAL ACTIVITY<br/>[FR] DERIVES DE PYRROL A ACTIVITE ANTIBACTERIENNE
  申请人：ASTRAZENECA AB

  公开号：WO2005026149A1

  公开（公告）日：2005-03-24

  Compounds of Formula (1) and their pharmaceutically acceptable salts are described: Formula (1) Processes for their preparation, pharmaceutical compositions containing them, their use as medicaments and their use in the treatment of bacterial infections are also described.

  描述了公式(1)的化合物及其药学上可接受的盐：公式(1)的制备方法、含有它们的药物组成物、它们作为药物的使用以及它们在治疗细菌感染方面的使用也被描述了。
• Porphyrins with exocyclic rings. 2. Synthesis of geochemically significant tetrahydrobenzoporphyrins from 4,5,6,7-tetrahydro-2H-isoindoles
  作者：Donald A. May、Timothy D. Lash

  DOI：10.1021/jo00044a013

  日期：1992.8

  Benzo- and tetrahydrobenzoporphyrins are widespread constituents of oil shales and petroleum. Although the origins of these materials are not known, a case is made for divinylchlorophyll a, a widespread pigment in marine algae, being the precursor to many of these geoporphyrins. Total syntheses of four tetrahydrobenzoporphyrins related to etioporphyrin III are described. Tetrahydroisoindoles were prepared by condensation of isocyanoacetates with 1-nitrocyclohexene in the presence of DBU or by reaction of aminomalonates with 2-formylcyclohexanone. Condensation of 3-unsubstituted 4,5,6,7-tetrahydro-2H-isoindoles 23c and 23d with (acetoxymethyl)pyrroles in the presence of Montmorillonite clay gave dipyrrylmethanes 28a and 36a in excellent yield. Hydrogenolysis of the benzyl esters and subsequent acid-catalyzed condensation with pyrrole aldehydes 37a and/or 37b gave a series of a,c-biladiene dihydrobromides. Copper(II) mediated cyclization of the a,c-biladienes 32, 33, 35, and 38, followed by demetallation with 15% sulfuric acid-trifluoroacetic acid, gave four isomeric tetrahydrobenzoporphyrins 10-13 in unusually high yield. This work provides a general route for the synthesis of these important porphyrin molecular fossils.