N-甲基-2-吡咯腈 | 34884-10-1

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 中文名称: N-甲基-2-吡咯腈
• 中文别名: 1-甲基-2-氰基吡咯；N-甲基-2-吡咯甲腈
• 英文名称: 1-methyl-1H-pyrrole-2-carbonitrile
• 英文别名: 1-methylpyrrole-2-carbonitrile；2-cyano-1-methylpyrrole
• CAS: 34884-10-1
• 化学式: C₆H₆N₂
• mdl: MFCD02693721
• 分子量: 106.127
• InChiKey: JRQSGIQEBOZPHK-UHFFFAOYSA-N

物化性质

• 熔点：
  120-125 °C
• 沸点：
  87°C/10mmHg(lit.)
• 密度：
  0.99±0.1 g/cm3(Predicted)
• 保留指数：
  1118

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  8
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  28.7
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2933990090
• 危险性防范说明：
  P210,P261,P264,P270,P271,P280,P301+P312+P330,P302+P352+P312+P362+P364,P304+P340+P312,P305+P351+P338+P337+P313,P370+P378,P403+P235,P501
• 危险性描述：
  H227,H302+H312+H332
• 储存条件：
  室温环境。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Cyano-1-methylpyrrole
Synonyms: 1-Methyl-1H-pyrrole-2-carbonitrile

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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: 2-Cyano-1-methylpyrrole
CAS number: 34884-10-1

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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.
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: C6H6N2
Molecular weight: 106.1

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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：

  N-甲基-2-吡咯腈 在 劳森试剂 、 potassium carbonate 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 、 乙腈 为溶剂， 反应 1.0h， 生成 5-(1,4-二氢-4,4-二甲基-2-硫氧代-2H-3,1-苯并噁嗪-6-基)-1-甲基-1H-吡咯-2-甲腈
  参考文献：
  名称：

  [EN] COMPOSITIONS CONTAINING TANAPROGET AND NATURAL ESTROGENS
  [FR] COMPOSITION CONTENANT DU TANAPROGET ET DES ŒSTROGÈNES NATURELS

  摘要：

  本发明提供了含有坦普罗吉特和天然雌激素的组合物。在一个实施例中，天然雌激素是17β-雌二醇或E4。还提供了药物输送装置和包含这些化合物和组合物的套装，以及使用本文描述的组合物、套装和药物输送装置进行避孕、激素替代疗法、治疗或预防激素依赖性妇科疾病的方法。

  公开号：

  WO2014159377A1
• 作为产物：
  描述：

  N-甲基吡咯 在 氧气 、 tetraphenylporphyrin 作用下， 以 二氯甲烷 为溶剂， 生成 N-甲基-2-吡咯腈
  参考文献：
  名称：

  光致反应。163. 三甲基氰化硅烷作为偶极过氧化物中间体的捕集剂

  摘要：

  利用 (CH 3 ) 3 SiCN comme reactif d'interceptions des intermediaires dans le cas de la photooxygenation de衍生的吲哚、二甲氧基亚甲基-2金刚烷和二甲基-1吡咯

  DOI：

  10.1021/ja00304a045
• 作为试剂：
  描述：

  甲基溴化镁 、 邻氨基苯甲酸甲酯 在 N-甲基-2-吡咯腈 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成 2-(2-氨基苯基)-2-丙醇
  参考文献：
  名称：

  Cyanopyrrole-containing cyclic carbamate and thiocarbamate biaryls and methods for preparing the same

  摘要：

  提供了制备含有氰基吡咯基团的环状碳酸酯和硫代碳酸酯的方法，其化学式如下：Z相同或不同，可以是氢、可选取代的C1到C6烷基或COR A；RA可以是氢、可选取代的C1到C6烷基、可选取代的C1到C6烷氧基或可选取代的C1到C6氨基烷基；Q相同或不同，可以是氢、羟基、氨基、氰基、卤素、可选取代的C1到C6烷基、可选取代的C2到C6烯基、可选取代的C1到C6炔基、可选取代的C1到C6烷氧基、可选取代的C1到C6氨基烷基或COR B；RB可以是氢、可选取代的C1到C6烷基、可选取代的C1到C6烷氧基或可选取代的C1到C6氨基烷基。还提供了包括2-氨基-5-(5-氰基-1-甲基-1H-吡咯-2-基)苯甲酸甲酯、5-[4-氨基-3-(1-羟基-1-甲基-乙基)-苯基]-1-甲基-1H-吡咯-2-碳氰、以及2-氨基-5-(5-氰基-1-甲基-1H-吡咯-2-基)-苯乙酮或其药学上可接受的盐，以及其用途。

  公开号：

  US20050239779A1

文献信息

• Simple and Efficient Copper-Catalyzed One-Pot Conversion of Aldehydes into Nitriles
  作者：Patrice Capdevielle、André Lavigne、Michel Maumy

  DOI：10.1055/s-1989-27285

  日期：——

  Aromatic, heterocyclic, and tertiary aliphatic nitriles are prepared from the corresponding aldehydes by the ammonium chloride/copper powder/oxygen system in pyridine. This new one-flask procedure affords very high to quantitative yields of pure nitriles.

  芳香族、杂环以及叔级脂肪族腈类化合物可以通过相应的醛与吡啶中的氯化铵/铜粉/氧气体系反应制备。这一新型单瓶工艺能以极高的收率甚至定量地得到纯净的腈类化合物。
• Cyclothiocarbamate derivatives as progesterone receptor modulators and methods of treating skin disorders
  申请人：Wyeth

  公开号：US20040014798A1

  公开（公告）日：2004-01-22

  The present invention provides methods of treating skin disorders includes delivering to a mammal a composition containing a compound of formula I, or tautomers thereof, in a regimen, wherein formula I is: 1 and wherein R 1 -R 5 and Q 1 are defined as described herein. Specifically, methods for treating acne, hirsutism, and conditioning the skin are described. Also provided are novel PR modulators of formula II.

  本发明提供了治疗皮肤疾病的方法，包括向哺乳动物输送含有式I化合物或其互变异构体的组合物，其中式I为： 1 其中R 1 -R 5 和Q 1 如本文所述。具体描述了治疗痤疮、多毛症和调理皮肤的方法。还提供了式II的新型PR调节剂。
• Cyanopyrrole-phenyl progesterone receptor modulators and uses thereof
  申请人：McComas Cameron Casey

  公开号：US20070027125A1

  公开（公告）日：2007-02-01

  Progesterone receptor modulators of formula I, or a pharmaceutically acceptable salt thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , and R 7 are as defined herein. These compounds are useful for contraception and hormone replacement therapy. Also provided are products containing these compounds.

  公式I的孕酮受体调节剂，或其药用盐， 其中R1，R2，R3，R4，R5，R6和R7如本文所定义。这些化合物对避孕和激素替代疗法有用。还提供含有这些化合物的产品。
• 5-Aryl-indan-1-ol and analogs useful as progesterone receptor modulators
  申请人：Zhang Puwen

  公开号：US20070066628A1

  公开（公告）日：2007-03-22

  Compounds of formula I are provided, wherein R 1 -R 9 and n are defined herein, and pharmaceutical compositions and kits containing these compounds. Also provided are methods of inducing contraception, providing hormone replacement therapy, treating cycle-related symptoms, or treating or preventing benign or malignant neoplastic disease using the compounds of formula I or formula II, wherein R 3 -R 5 , R 10 , and R 11 are defined herein.

  提供了式I的化合物，其中R1-R9和n在此处定义，并且含有这些化合物的药物组合物和试剂盒。 还提供了使用式I或式II的化合物诱导避孕、提供激素替代疗法、治疗与周期相关的症状，或治疗或预防良性或恶性肿瘤疾病的方法，其中R3-R5、R10和R11在此处定义。
• <i>S</i>,<i>S</i>-Dimethyl Dithiocarbonate: A Useful Reagent for Efficient Conversion of Aldoximes to Nitriles
  作者：Hiriyakkanavar Ila、Hiriyakkanavar Junjappa、Taukeer Khan、Saravanan Peruncheralathan

  DOI：10.1055/s-2004-830878

  日期：——

  Dimethyl dithiocarbonate (DMDTC) has been shown to be an efficient dehydrating agent for a range of oximes derived from aliphatic, aromatic and heteroaromatic aldehydes yielding the corresponding nitriles in high yields.

  二甲基二硫代碳酸酯（DMDTC）已被证实是一种有效的脱水剂，能够高效地将来自脂肪族、芳香族和杂芳香族醛的肟转化为相应的腈，且产率很高。