4-甲基-1H-吡咯-3-羧酸 | 64276-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 4-甲基-1H-吡咯-3-羧酸
• 英文名称: 4-methyl-1H-pyrrole-3-carboxylic acid
• CAS: 64276-66-0
• 化学式: C₆H₇NO₂
• mdl: MFCD00030418
• 分子量: 125.127
• InChiKey: FXPOCCDGHHTZAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  53.1
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  4-甲基-1H-吡咯-3-羧酸甲酯	methyl 4-methyl-1H-pyrrole-3-carboxylate	40318-15-8	C7H9NO2	139.154
  4-甲基吡咯-3-甲酸乙酯	ethyl 4-methylpyrrole-3-carboxylate	2199-49-7	C8H11NO2	153.181

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  4-甲基-1H-吡咯-3-羧酸甲酯	methyl 4-methyl-1H-pyrrole-3-carboxylate	40318-15-8	C7H9NO2	139.154
  ——	4-Methyl-1-octadecyl-1H-pyrrole-3-carboxylic acid	106176-09-4	C24H43NO2	377.611

反应信息

• 作为反应物：
  描述：

  4-甲基-1H-吡咯-3-羧酸 生成 3-甲基吡咯
  参考文献：
  名称：

  Notes. An Improved Synthesis of 3-Methylpyrrole

  摘要：

  DOI：

  10.1021/jo01102a601
• 作为产物：
  描述：

  4-甲基-1H-吡咯-3-羧酸甲酯 在 lithium hydroxide monohydrate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 24.0h， 以8 mg的产率得到4-甲基-1H-吡咯-3-羧酸
  参考文献：
  名称：

  Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity

  摘要：

  The Wnt family of proteins are secreted signaling proteins that play key roles in regulating cellular functions. Recently, carboxylesterase Notum was shown to act as a negative regulator of Wnt signaling by mediating the removal of an essential palmitoleate. Here we disclose two new chemical scaffolds that inhibit Notum enzymatic activity. Our approach was to create a fragment library of 250 acids for screening against Notum in a biochemical assay followed by structure determination by X-ray crystallography. Twenty fragments were identified as hits for Notum inhibition, and 14 of these fragments were shown to bind in the palmitoleate pocket of Notum. Optimization of 1-phenylpyrrole 20, guided by structure-based drug design, identified 20z as the most potent compound from this series. Similarly, the optimization of 1-phenylpyrrolidine 8 gave acid 26. This work demonstrates that inhibition of Notum activity can be achieved by small, drug-like molecules possessing favorable in vitro ADME profiles.

  DOI：

  10.1021/acs.jmedchem.0c00660

文献信息

• Organometallic Complex, and Light-Emitting Element, Light-Emitting Device, and Electronic Device Using the Organometallic Complex
  申请人：Inoue Hideko

  公开号：US20080312437A1

  公开（公告）日：2008-12-18

  According to the present invention, a wider variation of organometallic complexes that can emit phosphorescence can be provided by applying, as a ligand, an organic compound from which a variety of derivatives can be easily synthesized. In particular, an organometallic complex having a sharp emission spectrum is provided. Further, an organometallic complex having high emission efficiency is provided. An organometallic complex represented by the general formula (G1) is provided. In the formula, Ar represents an aryl group, R represents an alkoxy group having 1 to 4 carbon atoms, and R 1 and R 2 individually represent either hydrogen or an alkyl group having 1 to 4 carbon atoms.

  根据本发明，通过应用一种作为配体的有机化合物，可以提供更广泛的能够发射磷光的有机金属配合物变体，从而可以轻松合成各种衍生物。特别地，提供了具有尖锐发射光谱的有机金属配合物。此外，提供了具有高发射效率的有机金属配合物。提供了由通式（G1）表示的有机金属配合物。在该式中，Ar代表芳基，R代表具有1至4个碳原子的烷氧基，R1和R2分别表示氢或具有1至4个碳原子的烷基。
• [EN] HEMATOPOIETIC GROWTH FACTOR MIMETIC SMALL MOLECULE COMPOUNDS AND THEIR USES<br/>[FR] COMPOSÉS À PETITES MOLÉCULES MIMÉTIQUES DES FACTEURS DE CROISSANCE HÉMATOPOÏÉTIQUE ET LEURS UTILISATIONS
  申请人：LIGAND PHARM INC

  公开号：WO2011046954A1

  公开（公告）日：2011-04-21

  The present embodiments relate to compounds with physiological effects, such as the activation of hematopoietic growth factor receptors. The present embodiments also relate to use of the compounds to treat a variety of conditions, diseases and ailments such as hematopoietic conditions and disorders.

  目前的实施例涉及具有生理效应的化合物，例如激活造血生长因子受体。目前的实施例还涉及利用这些化合物来治疗各种疾病、疾病和疾患，如造血状况和疾病。
• Acenaphthopyridine Derivative, Material of Light-Emitting Element, Light-Emitting Element, Light-Emitting Device, and Electronic Appliance
  申请人：Takasu Takako

  公开号：US20090247753A1

  公开（公告）日：2009-10-01

  It is an object to provide a new compound which is suitable for a material of an electron-transporting layer of a light-emitting element. In particular, it is an object to provide a compound which can be used for forming a light-emitting element capable of emitting light at a low drive voltage. An acenaphthopyridine derivative represented by the following general formula (G1) is provided. In the formula, Het represents a pyridyl group or a quinolyl group.

  提供一种适用于发光元件电子传输层材料的新化合物是一个目标。特别是，提供一种可用于形成能够以低驱动电压发光的发光元件的化合物是一个目标。提供了以下一般式（G1）所代表的一种蒽醌吡啶衍生物。在该式中，Het代表吡啶基团或喹啉基团。
• Synthesis and Characterization of Chiral Conducting Polymers Based on Polypyrrole
  作者：Fang Chen、Parveen Akhtar、Leon A. P. Kane-Maguire、Gordon G. Wallace

  DOI：10.1071/c96189

  日期：——

  A range of optically active pyrrole monomers have been synthesized in which a chiral sub- stituent is covalently bonded either to the pyrrole N or C3 ring position, namely (–)-(1R)-4-methyl-N-(1-phenylethyl)pyrrole-3-carboxamide, (+)-(1S)-4-methyl-N-(1-phenylethyl)pyrrole-3-carboxamide, (–)-(1R)-4-methyl-N-(1-naphthylethyl)pyrrole-3-carboxamide, (+)-(1S)-4-methyl-N-(1-naphthylethyl)pyrrole-3-carboxamide, (+)-(2S)-2-(1H-pyrrol-1-yl)propionic acid, (+)-(1S)-N-(1-phenyl-ethyl)pyrrole, and (–)-(1R)-N-(1-phenylethyl)pyrrole. Their chiroptical properties have been established by circular dichroism spectroscopy. Electropolymerization of the three N-substituted pyrrole monomers provided films of chiral conducting polymers, whose electrical and spectroscopic properties are described. Although oxidation of the C3 substituted pyrrole monomers was also facile, electrodeposition was poor and films of the associated polymers could not be obtained.

  我们合成了一系列具有光学活性的吡咯单体，其中的 手性副基质共价键合到吡咯 N 环或 C3 环位置上。 位上共价键合，即 (-)-(1R)-4-甲基-N-(1-苯基乙基)吡咯-3-甲酰胺、 (+)-(1S)-4-甲基-N-(1-苯基乙基)吡咯-3-甲酰胺、 (-)-(1R)-4-甲基-N-(1-萘乙基)吡咯-3-甲酰胺、 (+)-(1S)-4-甲基-N-(1-萘乙基)吡咯-3-甲酰胺、 (+)-(2S)-2-(1H-pyrrol-1-yl)propionic 酸、 (+)-(1S)-N-(1-苯基乙基)吡咯、 和 (-)-(1R)-N-(1-苯基乙基)吡咯。 它们的光电性质已通过圆二色性 光谱法确定了它们的光电性质。这三种 N 取代的吡咯单体的电聚合提供了手性导电聚合物薄膜。 导电聚合物薄膜。 介绍。虽然 C3 取代的吡咯单体也很容易氧化，但电沉积效果不佳。 虽然 C3 取代的吡咯单体也很容易氧化，但电沉积效果不佳，无法获得相关聚合物薄膜。 薄膜。
• Electrochemical polymerization in Langmuir-Blodgett film of new amphiphilic pyrrole derivatives
  作者：T Iyoda、M Ando、T Kaneko、A Ohtani、T Shimidzu、K Honda

  DOI：10.1016/s0040-4039(00)85286-7

  日期：——

  Electrochemical polymerization in Langmuir-Blodgett multilayers of amphiphilic pyrrole derivatives resulted in anisotropic conducting thin films having alternate conducting and insulating layered structure.

  两亲吡咯衍生物的Langmuir-Blodgett多层中的电化学聚合产生具有交替的导电和绝缘层状结构的各向异性导电薄膜。