4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester | 90433-74-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
• 英文别名: ethyl 4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate；4-benzoyl-3,5-dimethyl-pyrrole-2-carboxylic acid ethyl ester；4-Benzoyl-3,5-dimethyl-pyrrol-2-carbonsaeure-aethylester
• CAS: 90433-74-2
• 化学式: C₁₆H₁₇NO₃
• mdl: MFCD01305213
• 分子量: 271.316
• InChiKey: YDAPTZSCXXNIMK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  59.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester 在 sodium hydroxide 作用下， 生成 3-benzoyl-2,4-dimethylpyrrole
  参考文献：
  名称：

  Fischer; Hansen, Justus Liebigs Annalen der Chemie, 1936, vol. 521, p. 128,142

  摘要：

  DOI：
• 作为产物：
  描述：

  1-Benzoyl-2-ethoxycarbonyl-3,5-dimethylpyrrol 生成 4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  ANGELINI G.; SLEITER G., GAZ. CHIM. ITAL. , 1975, 105, NO 9-10, 961-969

  摘要：

  DOI：

文献信息

• Formulations for pharmaceutical agents ionizable as free acids or free bases
  申请人：Shenoy Narmada

  公开号：US06878733B1

  公开（公告）日：2005-04-12

  The present invention features formulations of indolinones which compounds are ionizable as free acids or free bases. The formulation is suitable for parenteral or oral administration, wherein the formulation comprises an ionizable substituted indolinone, and a pharmaceutically acceptable carrier therefor. The term “ionizable substituted indolinone” includes pyrrole substituted 2-indolinones which, in addition to being otherwise optionally substituted on both the pyrrole and 2-indolinone portions of the compound, are necessarily substituted on the pyrrole moiety with one or more hydrocarbon chains which themselves are substituted with at least one polar group. The formulations and the compounds themselves are useful for the treatment of protein kinase related disorders as discussed herein.

  本发明涉及吲哚酮的配方，这些化合物作为游离酸或游离碱是可离子化的。该配方适用于静脉或口服给药，其中配方包括可离子化的取代吲哚酮和其药用可接受载体。术语“可离子化的取代吲哚酮”包括吡咯取代的2-吲哚酮，除了在化合物的吡咯和2-吲哚酮部分上可选择地被取代外，必须在吡咯基上用一个或多个烃链取代，这些烃链本身被至少一个极性基团取代。如本文所述，这些配方和化合物本身对于治疗蛋白激酶相关疾病是有用的。
• Combination therapy for the treatment of cancer
  申请人：Pharmacia Corporation

  公开号：US20030216410A1

  公开（公告）日：2003-11-20

  The present invention relates to methods for treatment or prevention of neoplasia disorders using protein tyrosine kinase inhibitors in combination with cyclooxygenase inhibitors, in particular cyclooxygenase-2 selective inhibitors.

  本发明涉及使用蛋白酪氨酸激酶抑制剂与环氧合酶抑制剂，特别是环氧合酶-2选择性抑制剂，联合治疗或预防肿瘤性疾病的方法。
• Pyrrole substituted 2-indolinone protein kinase inhibitors
  申请人：——

  公开号：US20020156292A1

  公开（公告）日：2002-10-24

  The present invention relates to pyrrole substituted 2 -indolinone compounds and their pharmaceutically acceptable salts which modulate the activity of protein kinases and therefore are expected to be useful in the prevention and treatment of protein kinase related cellular disorders such as cancer.

  本发明涉及吡咯替代的2-吲哚酮化合物及其药学上可接受的盐，这些化合物调节蛋白激酶的活性，因此预计在预防和治疗蛋白激酶相关的细胞疾病，如癌症方面具有用处。
• Phosphoric Acid-Promoted Synthesis of 4-Acylpyrrole-2-carboxylic Esters and Dipyrryl Ketones from Mixed Anhydrides
  作者：Cory S. Beshara、Alison Thompson

  DOI：10.1021/jo051906w

  日期：2005.12.1

  An efficient synthesis of 4-acylpyrrole-2-carboxylic esters utilizing a phosphoric acid-catalyzed mixed anhydride system is described. The new route also enables the preparation of dipyrryl ketones and N-confused dipyrryl ketones.

  描述了利用磷酸催化的混合酸酐体系有效合成4-酰基吡咯-2-羧酸酯。新路线还使得能够制备二吡咯基酮和N-混淆的二吡咯基酮。
• Regioselective pyrrole synthesis from asymmetric β-diketone and conversion to sterically hindered porphyrin
  作者：Hiroshi Fujii、Tetsuhiko Yoshimura、Hitoshi Kamada

  DOI：10.1016/s0040-4039(97)00039-7

  日期：1997.2

  The condensation of asymmetric β-diketones with α-oximinoacetoacetate esters affords pyrroles regioselectively. The mechanism of the regioselectivity is studied using 13C-NMR spectroscopy. Pyrrole having a neopentyl group at the 4-position is synthesized by the method, and further converted to a steric hindered porphyrin in good yield.

  不对称的β-二酮与α-氧亚氨基乙酰乙酸酯的缩合可选择性地提供吡咯。使用13 C-NMR光谱研究了区域选择性的机理。通过该方法合成在4-位​​具有新戊基的吡咯，并以良好的收率将其进一步转化为位阻卟啉。