甲基1-乙基-1H-吡咯-2-羧酸酯 | 73058-14-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 甲基1-乙基-1H-吡咯-2-羧酸酯
• 英文名称: methyl 1-ethyl-1H-pyrrole-2-carboxylate
• 英文别名: methyl 1-ethylpyrrole-2-carboxylate
• CAS: 73058-14-7
• 化学式: C₈H₁₁NO₂
• 分子量: 153.181
• InChiKey: IQRUFASPNJPYGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  31.2
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Methyl 1-ethylpyrrole-2-carboxylate
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Methyl 1-ethylpyrrole-2-carboxylate
CAS number: 73058-14-7

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C8H11NO2
Molecular weight: 153.2

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  甲基1-乙基-1H-吡咯-2-羧酸酯 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 sodium hydride 、 三乙胺 、 焦碳酸二乙酯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 71.0h， 生成 1-ethyl-7-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-1,4,5,6,7,8-hexahydropyrrolo[2,3-c]azepine-4,8-dione
  参考文献：
  名称：

  具有抗血栓活性的降压药的研究。2.吡咯并[2，3-c]]庚因衍生物的合成及药理评价。

  摘要：

  作为我们先前研究的扩展，合成了一系列7-氨基烷基吡咯并[2,3-c]氮杂环庚烷衍生物，并将其评估为α1-肾上腺素和血清素2（5-HT2）受​​体拮抗剂，目的是寻找一种具有两种活性的新型高效降压药。在这项研究中获得的化合物中，（E）-1-乙基-7- [3- [4-（4-氟苯基）哌嗪-1-基]丙基] -4-hy羟亚氨基-1,4,5,6 ，7,8-hexahydropyrrolo [2,3-c] azepin-8-on e（16d）显示出有效的α1-肾上腺素受体阻断活性（pA2 = 7.83 +/- 0.20）和5-HT2受体阻断活性（pA2 = 9.47） +/- 0.17）在孤立的豚鼠动脉中。在3 mg / kg口服给药时，化合物16d在醋酸脱氧皮质酮盐酸盐（DOCA）盐高血压犬中显示出比多沙唑嗪更有效的降压活性。此外，

  DOI：

  10.1248/cpb.48.1129
• 作为产物：
  描述：

  methyl ethyl-L-prolinate 在 β-环糊精 、 2-碘酰基苯甲酸 作用下， 以 水 为溶剂， 反应 6.0h， 以71%的产率得到甲基1-乙基-1H-吡咯-2-羧酸酯
  参考文献：
  名称：

  o-Iodoxybenzoic acid (IBX): a versatile reagent for the synthesis of N-substituted pyrroles mediated by β-cyclodextrin in water

  摘要：

  o-Iodoxybenzoic acid (IBX), a very mild and efficient hypervalent iodine(V) reagent, aromatizes diversely substituted 1-benzylpyrrolidines and N-substituted L-proline analogues to the corresponding substituted pyrroles in good to excellent yields under mild conditions mediated by beta-cyclodextrin in water at room temperature. To the best of our knowledge, this is the first report on IBX, promoting complete aromatization leading to N-benzylpyrroles from the corresponding saturated five membered heterocyclic derivatives in water medium. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.06.077

文献信息

• Copper-Catalyzed Regioselective C-H Sulfonyloxylation of Electron-Rich Arenes with <i>p</i>-Toluenesulfonic Acid and Sulfonyloxylation of Aryl(mesityl)iodonium Sulfonates
  作者：He Huang、Yang Wu、Wen Zhang、Chun Feng、Bi-Qin Wang、Wan-Fei Cai、Ping Hu、Ke-Qing Zhao、Shi-Kai Xiang

  DOI：10.1021/acs.joc.7b00081

  日期：2017.3.17

  Copper-catalyzed regioselective C-H sulfonyloxylation of electron-rich arenes with p-toluenesulfonic acid has been developed. Electron-rich benzene derivatives and heteroarenes can undergo this C-H sulfonyloxylation reaction to generate aryl tosylates. Furthermore, sulfonyloxylation of aryl(mesityl)iodonium sulfonates has also been investigated. Both aryl(mesityl)iodonium tosylates and triflates can

  已经开发了用对甲苯磺酸的铜催化富电子芳烃的区域选择性CH磺酰氧基化。富电子的苯衍生物和杂芳烃可以经过此CH磺酰氧基化反应生成芳基甲苯磺酸酯。此外，还研究了芳基（间苯二甲氧基）碘鎓磺酸盐的磺酰氧基化。芳基（间苯二甲氧基）碘鎓甲苯磺酸盐和三氟甲磺酸酯都可以平稳反应以得到芳基磺酸盐。形成的芳基磺酸盐可以转化为苯酚，并用作交叉偶联反应的良好伴侣。
• [EN] PYRROLE AMIDES AS ALPHA V INTEGRIN INHIBITORS<br/>[FR] AMIDES DE PYRROLE EN TANT QU'INHIBITEURS D'INTÉGRINE ALPHA V
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018089360A1

  公开（公告）日：2018-05-17

  The present invention provides compounds of Formula (I) or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds are inhibitors to αv-containing integrins. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with dysregulation of αv-containing integrins, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了具有式（I）的化合物或其立体异构体、互变异构体、或其药用可接受的盐或溶剂，其中所有变量均如本文所定义。这些化合物是αv-含有整合素的抑制剂。本发明还涉及包含这些化合物的药物组合物以及利用这些化合物和药物组合物治疗与αv-含有整合素失调相关的疾病、紊乱或病况的方法，例如病理纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。
• Rotors tailoring molecular stacking for constructing multi-stimuli-responsive luminescent materials
  作者：Zheng-Fei Liu、Lan Zeng、Li-Ya Niu、Qing-Zheng Yang

  DOI：10.1039/d2cc06847h

  日期：——

  a multi-stimuli-responsive luminescent material containing rotor moieties. It forms two types of crystals, G and O. The emission of G can be modulated by multiple external stimuli, whereas O does not show such responsiveness. The X-ray structure analysis reveals that the rotors are critical for the polymorphic emission and stimuli response properties.

  我们报告了一种包含转子部分的多刺激响应发光材料。它形成两种类型的晶体，G和O。G的发射可以通过多种外部刺激进行调制，而O则没有这种反应。X 射线结构分析表明，转子对于多态发射和刺激响应特性至关重要。
• Pyrrole amides as alpha V integrin inhibitors
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US10717736B2

  公开（公告）日：2020-07-21

  The present invention provides compounds of Formula (I) or stereoisomers, tautomers, or pharmaceutically acceptable salts or solvates thereof, wherein all the variables are as defined herein. These compounds are inhibitors to αv-containing integrins. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating a disease, disorder, or condition associated with dysregulation of αv-containing integrins, such as pathological fibrosis, transplant rejection, cancer, osteoporosis, and inflammatory disorders, by using the compounds and pharmaceutical compositions.

  本发明提供了式(I)化合物或其立体异构体、同系物或药学上可接受的盐或溶液，其中所有变量如本文所定义。这些化合物是含αv整合素的抑制剂。本发明还涉及包含这些化合物的药物组合物，以及通过使用这些化合物和药物组合物治疗与含αv整合素失调相关的疾病、紊乱或病症的方法，如病理性纤维化、移植排斥、癌症、骨质疏松症和炎症性疾病。
• [EN] METHODS AND COMPOUNDS FOR RESTORING MUTANT p53 FUNCTION<br/>[FR] MÉTHODES ET COMPOSÉS POUR LA RESTAURATION DE LA FONCTION DU P53 MUTANT
  申请人：PMV PHARMACEUTICALS INC

  公开号：WO2021231474A9

  公开（公告）日：2022-01-13