2-甲基吡咯-3-甲酸乙酯 | 936-12-9

• 物质功能分类: 生物 - 细胞培养 - 添加剂
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: 2-甲基吡咯-3-甲酸乙酯
• 中文别名: 2-氯-3-甲基吡嗪；2-甲基-1H-吡咯-3-羧酸乙酯；2-甲基-3-吡咯甲酸乙酯
• 英文名称: 2-methyl-1H-pyrrole-3-carboxylic acid ethyl ester
• 英文别名: ethyl 2-methyl-1H-pyrrole-3-carboxylate；ethyl 2-methylpyrrole-3-carboxylate；2-Methyl-3-ethoxycarbonyl-pyrrol；2-Methyl-3-pyrrolcarbonsaeure-ethylester；2-Methyl-3-carbethoxy-pyrrol；2-Methylpyrrol-3-carbonsaeure-ethylester；3-(ethoxycarbonyl)-2-methylpyrrole；3-Ethoxycarbonyl-2-methyl-pyrrol
• CAS: 936-12-9
• 化学式: C₈H₁₁NO₂
• mdl: MFCD00101795
• 分子量: 153.181
• InChiKey: DJDPDVJJTIGJTE-UHFFFAOYSA-N

物化性质

• 熔点：
  78-79 °C(Solv: ethanol (64-17-5))
• 沸点：
  289.7±20.0 °C(Predicted)
• 密度：
  1.106

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.375
• 拓扑面积：
  42.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester
Synonyms: Ethyl 2-methyl-1H-pyrrole-3-carboxylate

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Methyl-1H-pyrrole-3-carboxylic acid ethyl ester
CAS number: 936-12-9

---

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.

---

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.

---

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.

---

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.
Storage:

---

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.

---

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

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-甲基吡咯-3-甲酸乙酯 在 N-溴代丁二酰亚胺(NBS) 、 18-冠醚-6 、 过氧化苯甲酰 作用下， 以 四氯化碳 、 乙醚 、 水 为溶剂， 反应 6.25h， 生成 2-(氰基甲基)-1H-吡咯-3-羧酸乙酯
  参考文献：
  名称：

  Waly, Bollettino Chimico Farmaceutico, 2000, vol. 139, # 5, p. 217 - 221

  摘要：

  DOI：
• 作为产物：
  描述：

  3-氨基巴豆酸乙酯 在 二异丁基氢化铝 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 13.0h， 生成 2-甲基吡咯-3-甲酸乙酯
  参考文献：
  名称：

  Weinreb酰胺在克诺尔吡咯合成中的多功能性

  摘要：

  从烯胺和Weinrebα-氨基酰胺开始制备N-甲氧基-N-甲基-α-烯氨基羧酰胺。它们与含金属金属化合物的反应和随后的环化反应是克诺尔吡咯合成中的一种通用选择。

  DOI：

  10.1016/s0040-4020(99)00289-6

文献信息

• [EN] INHIBITORS OF THE HIV INTEGRASE ENZYME<br/>[FR] INHIBITEURS DE L'ENZYME INTEGRASE DU VIH
  申请人：PFIZER

  公开号：WO2006027694A1

  公开（公告）日：2006-03-16

  The present invention relates to compounds of formula (I), or a pharmaceutically acceptable salt or solvate thereof, pharmaceutical compositions comprisingm compounds of formula (I), and their methods of use in treating HIV-infected mammals.

  本发明涉及公式(I)的化合物，或其药物可接受的盐或溶剂化物，包含公式(I)化合物的药物组合物，以及它们在治疗HIV感染哺乳动物中的用途方法。
• [EN] PYRROLO SULFONAMIDE COMPOUNDS FOR MODULATION OF ORPHAN NUCLEAR RECEPTOR RAR-RELATED ORPHAN RECEPTOR-GAMMA (RORGAMMA, NR1F3) ACTIVITY AND FOR THE TREATMENT OF CHRONIC INFLAMMATORY AND AUTOIMMUNE DISEASES<br/>[FR] COMPOSÉS PYRROLOSULFONAMIDES POUR LA MODULATION DE L'ACTIVITÉ DU RÉCEPTEUR ORPHELIN GAMMA APPARENTÉ AU RÉCEPTEUR NUCLÉAIRE ORPHELIN RAR (ROR-GAMMA, NR1F3) ET POUR LE TRAITEMENT DE MALADIES INFLAMMATOIRES CHRONIQUES ET AUTO-IMMUNES
  申请人：PHENEX PHARMACEUTICALS AG

  公开号：WO2012139775A1

  公开（公告）日：2012-10-18

  The invention provides modulators for the orphan nuclear receptor RORy and methods for treating RORy mediated diseases by administrating these novel RORy modulators to a human or a mammal in need thereof. Specifically, the present invention provides pyrrolo sulfonamide compounds of Formula (1) and the enantiomers, diastereomers, tautomers, solvates and pharmaceutically acceptable salts thereof.

  本发明提供了针对孤儿核受体RORγ的调节剂，以及通过向需要的人类或哺乳动物施用这些新型的RORγ调节剂来治疗RORγ介导的疾病的方法。具体而言，本发明提供了式(1)的吡咯磺酰胺化合物及其对映体、非对映体、互变异构体、溶剂化物和药用可接受的盐。
• [EN] AMIDES AS PIM INHIBITORS<br/>[FR] AMIDES CONVENANT COMME INHIBITEURS DES PIM
  申请人：AMGEN INC

  公开号：WO2013130660A1

  公开（公告）日：2013-09-06

  The invention relates to amide-containing compounds of formula (1), and salts thereof. In some embodiments, the invention relates to inhibitors or modulators of Pim-1 and/or Pim-2, and/or Pim-3 protein kinase activity or enzyme function. In still further embodiments, the invention relates to pharmaceutical compositions comprising compounds disclosed herein, and their use in the prevention and treatment of Pim kinase related conditions and diseases, preferably cancer.

  本发明涉及式(1)的含酰胺化合物及其盐。在一些实施例中，本发明涉及Pim-1和/或Pim-2和/或Pim-3蛋白激酶活性或酶功能的抑制剂或调节剂。在更进一步的实施例中，本发明涉及包含本文披露的化合物的药物组合物，及其用于预防治疗Pim激酶相关状况和疾病，尤其是癌症的应用。
• PYRROLO- AND THIAZOLO-PYRIDINE COMPOUNDS, AND METHODS OF USE THEREOF
  申请人：DENG Shaojiang

  公开号：US20080004309A1

  公开（公告）日：2008-01-03

  The present invention relates to novel compounds capable of modulating the stability and/or activity of hypoxia inducible factor (HIF).

  这项发明涉及一种能够调节缺氧诱导因子（HIF）稳定性和/或活性的新化合物。
• Development and Scope of the Arene-Fused Domino Michael/Mannich Reaction: Application to the Total Syntheses of <i>Aspidosperma</i> Alkaloids (−)-Aspidospermidine, (−)-Tabersonine, and (−)-Vincadifformine
  作者：Senzhi Zhao、Rodrigo B. Andrade

  DOI：10.1021/acs.joc.6b02551

  日期：2017.1.6

  Michael/Mannich route to the tetrahydrocarbazole (ABE) core of Aspidosperma alkaloids is described. The scope of this novel transformation was studied in terms of the nucleophilic component (i.e., N-sulfinyl metallodienamine) and the electrophilic component (i.e., Michael acceptor). The successful application of this methodology toward the concise total syntheses of classical indole alkaloids (−)-aspidospermidine

  描述了芳烃融合的多米诺骨牌迈克尔/曼尼希路线的开发和应用，将其与曲霉生物碱的四氢咔唑（ABE）核心结合使用。就亲核组分（即，N-亚磺酰基金属亚胺）和亲电组分（即，迈克尔受体）研究了该新型转化的范围。还讨论了该方法在10-11个步骤中分别分别成功合成简明的吲哚生物碱（-）-aspidospermidine，（-）-tabersonine和（-）-vincadifformine的简明总合成方法。