5-乙酰基-2,4-二甲基-1H-吡咯-3-羧酸 | 17106-15-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-乙酰基-2,4-二甲基-1H-吡咯-3-羧酸
• 英文名称: 5-acetyl-2,4-dimethyl-pyrrole-3-carboxylic acid
• 英文别名: 5-Acetyl-2,4-dimethyl-pyrrol-3-carbonsaeure；5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• CAS: 17106-15-9
• 化学式: C₉H₁₁NO₃
• mdl: MFCD00982313
• 分子量: 181.191
• InChiKey: ZGJJSECHXQTROG-UHFFFAOYSA-N

物化性质

• 熔点：
  252-253 °C
• 沸点：
  392.7±42.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  70.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R22
• 海关编码：
  2933990090
• 危险类别：
  IRRITANT

反应信息

• 作为反应物：
  描述：

  5-乙酰基-2,4-二甲基-1H-吡咯-3-羧酸 在 三乙胺 作用下， 以 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 45.0h， 生成 (3S,6R)-6-[2-[(5-acetyl-2,4-dimethyl-1H-3-pyrrolyl)carbonyl]amino-2-(4-hydroxyphenyl)acetyl]amino-2,2-dimethyl-5-oxoperhydroazeto[2,1-b][1,3]thiazole-3-carboxylic acid Na-salt
  参考文献：
  名称：

  Bijev; Hung, Arzneimittel-Forschung/Drug Research, 2001, vol. 51, # 8, p. 667 - 672

  摘要：

  DOI：
• 作为产物：
  描述：

  5-乙酰基-2,4-二甲基-1H-吡咯-3-羧酸乙酯 在 氢氧化钾 作用下， 生成 5-乙酰基-2,4-二甲基-1H-吡咯-3-羧酸
  参考文献：
  名称：

  Magnanini, Chemische Berichte, vol. 231, p. 2866

  摘要：

  DOI：

文献信息

• Heterocyclic antiviral compounds
  申请人：Lee Kyung Eun

  公开号：US20060014767A1

  公开（公告）日：2006-01-19

  Chemokine receptor antagonists, in particular, 3,7-diazabicyclo[3.3.0]octane compounds according to formula (I) are antagonists of chemokine CCR5 receptors which are useful for treating or preventing an human immunodeficiency virus (HIV) infection, or treating AIDS or ARC. The invention further provides methods for treating diseases that are allieviated with CCR5 antagonists. The invention includes pharmaceutical compositions and methods of using the compounds for the treatment of these diseases. The invention further includes processes for the preparation of compounds according to formula I.

  化学因子受体拮抗剂，尤其是按照公式（I）制备的3,7-二氮杂双环[3.3.0]辛烷类化合物是化学因子CCR5受体的拮抗剂，可用于治疗或预防人类免疫缺陷病毒（HIV）感染，或治疗艾滋病或ARC。发明还提供了用于缓解与CCR5拮抗剂相关的疾病的治疗方法。该发明包括制备公式I化合物的药物组合物和使用这些化合物治疗这些疾病的方法。该发明还包括制备公式I化合物的过程。
• Hetero functional binding systems
  申请人：Anteo Technologies Pty Ltd

  公开号：US10768176B2

  公开（公告）日：2020-09-08

  The present invention relates to reagents and methods for binding compounds to surfaces that are hydrophobic. More specifically, the invention relates to simple methods for coating of hydrophobic planar, membrane or particle surfaces to facilitate binding of molecules such as labels, dyes, synthetic and biological polymers and/or nanoparticles thereto.

  本发明涉及将化合物与疏水性表面结合的试剂和方法。更具体地说，本发明涉及涂覆疏水性平面、膜或颗粒表面以促进标签、染料、合成和生物聚合物和/或纳米颗粒等分子与之结合的简单方法。
• Modulation of Amyloidogenic Protein Self-Assembly Using Tethered Small Molecules
  作者：Emma E. Cawood、Nicolas Guthertz、Jessica S. Ebo、Theodoros K. Karamanos、Sheena E. Radford、Andrew J. Wilson

  DOI：10.1021/jacs.0c10629

  日期：2020.12.9

  Protein-protein interactions (PPIs) are involved in many of life's essential biological functions yet are also an underlying cause of several human diseases, including amyloidosis. The modulation of PPIs presents opportunities to gain mechanistic insights into amyloid assembly, particularly through the use of methods which can trap specific intermediates for detailed study. Such information can also provide a starting point for drug discovery. Here, we demonstrate that covalently tethered small molecule fragments can be used to stabilize specific oligomers during amyloid fibril formation, facilitating the structural characterization of these assembly intermediates. We exemplify the power of covalent tethering using the naturally occurring truncated variant (ΔN6) of the human protein β2-microglobulin (β2m), which assembles into amyloid fibrils associated with dialysis-related amyloidosis. Using this approach, we have trapped tetramers formed by ΔN6 under conditions which would normally lead to fibril formation and found that the degree of tetramer stabilization depends on the site of the covalent tether and the nature of the protein-fragment interaction. The covalent protein-ligand linkage enabled structural characterization of these trapped, off-pathway oligomers using X-ray crystallography and NMR, providing insight into why tetramer stabilization inhibits amyloid assembly. Our findings highlight the power of "post-translational chemical modification" as a tool to study biological molecular mechanisms.
• Fischer; Zerweck, Chemische Berichte, 1922, vol. 55, p. 1949
  作者：Fischer、Zerweck

  DOI：——

  日期：——
• Magnanini, Chemische Berichte, vol. 231, p. 2866
  作者：Magnanini

  DOI：——

  日期：——