2-(4-氨基苯基)-2-甲基丙腈 | 115279-57-7

• 物质功能分类: 有机原料 - 腈类化合物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 2-(4-氨基苯基)-2-甲基丙腈
• 英文名称: 2-(4-aminophenyl)-2-methylpropionitrile
• 英文别名: 2-(4-aminophenyl)-2-methylpropanenitrile
• CAS: 115279-57-7
• 化学式: C₁₀H₁₂N₂
• mdl: MFCD09909912
• 分子量: 160.219
• InChiKey: VXDPOGVDHHJTDY-UHFFFAOYSA-N

物化性质

• 沸点：
  173-174 °C(Press: 10 Torr)
• 密度：
  1.055±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2926909090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(4-Aminophenyl)-2-methylpropanenitrile
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: 2-(4-Aminophenyl)-2-methylpropanenitrile
CAS number: 115279-57-7

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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: C10H12N2
Molecular weight: 160.2

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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

制备方法与用途

简介

2-(4-氨基苯基)-2-甲基丙腈既是氰又是芳族伯胺，因而具有多个反应位点，是重要的医药化工中间体。

应用

2-(4-氨基苯基)-2-甲基丙腈可用作有机合成中间体和医药中间体，主要应用于实验室研发过程和化工生产过程中。

用途

2-(4-氨基苯基)-2-甲基丙腈用作有机、医药中间体。

制备

以2-(4-硝基苯基)-2-甲基丙腈为起始物料经加氢还原反应，使用雷尼镍为催化剂制备2-(4-氨基苯基)-2-甲基丙腈；或以2-(4-氯苯基)-2-甲基丙腈为起始物料，通过氨解反应制备该化合物。其合成反应式如下图所示：

反应信息

• 作为反应物：
  描述：

  2-(4-氨基苯基)-2-甲基丙腈 在 Raney-Ni 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 溶剂黄146 为溶剂， 20.0 ℃ 、172.37 kPa 条件下， 反应 6.0h， 生成 2-(4-(8-chloro-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)-2-methyl propanenitrile
  参考文献：
  名称：

  [EN] IMIDAZO [4,5-C]QUINOLINE DERIVATIVES AND THEIR USE IN THE TREATMENT OF TUMORS AND/OR INFLAMMATION
  [FR] DÉRIVÉS D'IMIDAZO[4,5-C]QUINOLÉINE ET LEUR UTILISATION DANS LE TRAITEMENT DE TUMEURS ET/OU D'UNE INFLAMMATION

  摘要：

  本发明提供了式(I)的化合物：(I) 本发明涉及式(I)的咪唑[4,5-c]喹啉衍生物，其制备方法，含有它们的药物组合物以及它们在治疗由磷脂酰肌醇-3-激酶（PI3K）和/或哺乳动物雷帕霉素靶标（mTOR）和/或肿瘤坏死因子-α（TNF-α）和/或白细胞介素-6（IL-6）介导的疾病中的应用，特别是在治疗癌症和炎症中的应用。

  公开号：

  WO2011001212A1
• 作为产物：
  描述：

  2-甲基-2-苯基丙腈 在 硫酸 、 铁粉 、 氯化铵 作用下， 以 水 为溶剂， 反应 10.0h， 生成 2-(4-氨基苯基)-2-甲基丙腈
  参考文献：
  名称：

  五元脲环并香豆素衍生物或其可药用盐及用途

  摘要：

  本发明涉及基于PI3K/mTOR双靶点的小分子药物，属于化学医药技术领域，特别涉及五元脲环并香豆素衍生物或其可药用盐及用途。本发明要求保护的化合物具有如式I所示的结构，药理学实验表明，这些化合物在多种肿瘤细胞株上具有良好的抑制活性。式I。

  公开号：

  CN103254203B

文献信息

• Compositions for Treatment of Cystic Fibrosis and Other Chronic Diseases
  申请人：Vertex Pharmaceuticals Incorporated

  公开号：US20150231142A1

  公开（公告）日：2015-08-20

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及含有上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• COMPOSITIONS FOR TREATMENT OF CYSTIC FIBROSIS AND OTHER CHRONIC DISEASES
  申请人：Van Goor Fredrick F.

  公开号：US20110098311A1

  公开（公告）日：2011-04-28

  The present invention relates to pharmaceutical compositions comprising an inhibitor of epithelial sodium channel activity in combination with at least one ABC Transporter modulator compound of Formula A, Formula B, Formula C, or Formula D. The invention also relates to pharmaceutical formulations thereof, and to methods of using such compositions in the treatment of CFTR mediated diseases, particularly cystic fibrosis using the pharmaceutical combination compositions.

  本发明涉及包含上皮钠通道活性抑制剂与至少一种ABC转运蛋白调节剂化合物（A式、B式、C式或D式）的药物组合物。该发明还涉及这些药物配方，以及使用这些组合物治疗CFTR介导的疾病，特别是囊性纤维化的方法。
• Anti-Viral Compounds
  申请人：DeGoey David A.

  公开号：US20100317568A1

  公开（公告）日：2010-12-16

  Compounds effective in inhibiting replication of Hepatitis C virus (“HCV”) are described. This invention also relates to processes of making such compounds, compositions comprising such compounds, and methods of using such compounds to treat HCV infection.

  描述了一种有效抑制丙型肝炎病毒（“HCV”）复制的化合物。本发明还涉及制备这种化合物的方法、包含这种化合物的组合物，以及使用这种化合物治疗HCV感染的方法。
• 咪唑酮类衍生物、其药物组合物和用途
  申请人：北京富龙康泰生物技术有限公司

  公开号：CN104411706B

  公开（公告）日：2016-11-16

  本申请涉及咪唑酮类化合物、其药学可接受的盐、溶剂化物、多晶形物或前药，还涉及包含上述物质的药物组合物和用于预防和治疗蛋白激酶相关性疾病如癌症、代谢疾病、心血管疾病等的用途。
• Discovery of Potent and Orally Bioavailable Inverse Agonists of the Retinoic Acid Receptor-Related Orphan Receptor C2
  作者：Stefan von Berg、Yafeng Xue、Mia Collins、Antonio Llinas、Roine I. Olsson、Torbjörn Halvarsson、Maria Lindskog、Jesper Malmberg、Johan Jirholt、Nina Krutrök、Marie Ramnegård、Marie Brännström、Anders Lundqvist、Matti Lepistö、Anna Aagaard、Jane McPheat、Eva L. Hansson、Rongfeng Chen、Yao Xiong、Thomas G. Hansson、Frank Narjes

  DOI：10.1021/acsmedchemlett.9b00158

  日期：2019.6.13

  The further optimization of a recently disclosed series of inverse agonists of the nuclear receptor RORC2 is described. Investigations into the left-hand side of compound 1, guided by X-ray crystal structures, led to the substitution of the 4-aryl-thiophenyl residue with the hexafluoro-2-phenyl-propan-2-ol moiety. This change resulted in to compound 28, which combined improved drug-like properties

  描述了最近公开的核受体RORC2的反向激动剂系列的进一步优化。在X射线晶体结构的引导下，对化合物1左侧的研究导致将4-芳基-硫代苯基残基替换为六氟-2-苯基-丙-2-醇部分。这种变化产生了化合物28，该化合物将改善的类药物特性与良好的细胞效力和明显更低的剂量相结合，使用了早期剂量即可进行预测。口服给药后，小鼠胸腺中双阳性T细胞数量的减少证明了体内靶标的参与。