2-氨基-3-甲基苯甲腈 | 69797-49-5

• 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-氨基-3-甲基苯甲腈
• 中文别名: 2-氨基-3-甲基苯腈
• 英文名称: 2-amino-3-methylbenzonitrile
• CAS: 69797-49-5
• 化学式: C₈H₈N₂
• 分子量: 132.165
• InChiKey: PQXGRUUJIFRFGC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 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：
  H302,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-Amino-3-methylbenzonitrile
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-Amino-3-methylbenzonitrile
CAS number: 69797-49-5

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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: C8H8N2
Molecular weight: 132.2

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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

应用广泛的一种化合物是3-氨基-2-甲基苯腈，它属于苯胺类杂环化合物，并主要应用于实验室中的有机合成过程。

反应信息

• 作为反应物：
  描述：

  2-氨基-3-甲基苯甲腈 在 氢溴酸 作用下， 以 水 、 二甲基亚砜 、 乙酸乙酯 为溶剂， 以82%的产率得到2-amino-5-bromo-3-methylbenzonitrile
  参考文献：
  名称：

  一种芳基吡唑酯类化合物及其合成方法与应用

  摘要：

  本发明涉及一种芳基吡唑酯类化合物及其合成方法与应用，化合物用于农药中间体，其合成方法包括以下步骤：1)以2‑氨基‑3‑甲基苄腈为原料，与溴化物反应，得到2‑氨基‑5‑溴‑3‑甲基苄腈；2)将2‑氨基‑5‑溴‑3‑甲基苄腈氧化脱氢，得到2,2'‑(二氮烯‑1,2‑二基)双(5‑溴‑3‑甲基苄腈)；3)将2,2'‑(二氮烯‑1,2‑二基)双(5‑溴‑3‑甲基苄腈)与乙醇反应，即得到化合物。与现有技术相比，本发明以2‑氨基‑3‑甲基苄腈为原料，经过三步反应合成出芳基吡唑酯类化合物5‑溴‑2‑(5‑溴‑7‑甲基‑3‑乙氧酰基‑2H‑吲唑‑2‑基)‑3‑甲基苄腈，该化合物的合成工艺简单，简化了操作步骤，并且减少了三废物质的产生，且具有较高的产品纯度。

  公开号：

  CN110283126A
• 作为产物：
  描述：

  3-甲基-2-硝基苯甲腈 在 钯 作用下， 以 乙醇 、 正己烷 为溶剂， 以69%的产率得到2-氨基-3-甲基苯甲腈
  参考文献：
  名称：

  Certain 1H-pyrrold[3,4-b]quinolin-1-one-9-amino-2,3-dihydro derivatives

  摘要：

  本发明涵盖了某些式I的喹啉内酰胺；式I化合物的药学上可接受的盐；含有式I化合物或其药学上可接受的盐的药物组合物，用于治疗焦虑；以及用于制造式I化合物的工艺，以及用于此类制造的中间体。

  公开号：

  US04975435A1
• 作为试剂：
  描述：

  1-(n-propyl)-3-ethoxycarbonyl-pyrrolidin-2,4-dione 、 、 、 乙腈 、 2,4-吡咯烷二酮 在 2-氨基-3-甲基苯甲腈 、 对甲苯磺酸 、 甲苯 、 水 、 乙酸乙酯 、 碳酸氢钠 、 Brine 、 magnesium sulfate 作用下， 以 乙酸乙酯 为溶剂， 反应 4.5h， 以afforded the desired product (0.70 g, 75%) as a white solid的产率得到
  参考文献：
  名称：

  Certain 1H-pyrrold[3,4-b]quinolin-1-one-9-amino-2,3-dihydro derivatives

  摘要：

  本发明涉及公式I的某些喹啉内酰胺；公式I化合物的药学上可接受的盐；含有公式I化合物或其药学上可接受的盐的药物组合物，用于治疗焦虑症；以及制备公式I化合物的过程，以及用于此类制备的中间体。

  公开号：

  US04975435A1

文献信息

• [EN] 2,4,5-TRISUBSTITUTED 1,2,4-TRIAZOLONES USEFUL AS INHIBITORS OF DHODH<br/>[FR] 1,2,4-TRIAZOLONES TRISUBSTITUÉES EN POSITION 2, 4 ET 5, UTILES EN TANT QU'INHIBITEURS DE DHODH
  申请人：BAYER AG

  公开号：WO2018077923A1

  公开（公告）日：2018-05-03

  The present invention provides triazolone compounds compounds of general formula (I) : in which R1, R2, R3, R4 and R5 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative disorders, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)的三唑酮化合物，其中R1、R2、R3、R4和R5如本文所定义，制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包括所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗过度增殖性疾病的药物组合物，作为唯一药剂或与其他活性成分结合使用。
• Metal-free synthesis of 2-difluoromethylated quinolines via DBU-promoted cascade michael addition / cyclization of methyl 4,4-difluorobut-2-ynoate with 2-aminobenzonitriles
  作者：Zhenhua Fan、Shanxue Yang、Xin Peng、Cheng Zhang、Jing Han、Jie Chen、Hongmei Deng、Min Shao、Hui Zhang、Weiguo Cao

  DOI：10.1016/j.tet.2019.01.001

  日期：2019.2

  A facile synthesis of 2-difluoromethylated quinolines via DBU-promoted cascade Michael addition/cyclization between functionalized 2-aminobenzonitriles and methyl 4,4-difluorobut-2-ynoate has been developed. Various highly functionalized quinolines were assembled in moderate to good yields under mild metal-free reaction conditions.

  已经开发了一种通过DBU促进的功能化2-氨基苯甲腈和4,4-二氟丁-2-酸甲酯之间的级联Michael加成/环化反应来轻松合成2-二氟甲基化喹啉的方法。在温和的无金属反应条件下，以中等到良好的产率组装了各种高度官能化的喹啉。
• [EN] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES<br/>[FR] [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES
  申请人：BAYER AG

  公开号：WO2021028382A1

  公开（公告）日：2021-02-18

  The present invention covers [1,2,4]triazolo[1,5-c]quinazolin-5-amine compounds of general formula (I) in which R1, R2, R3, R4, R5, R6, R7 and R8 are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of cancer or conditions with dysregulated immune responses or other disorders associated with aberrant AHR signaling, as a sole agent or in combination with other active ingredients.

  本发明涵盖了通式（I）中R1、R2、R3、R4、R5、R6、R7和R8如所定义的[1,2,4]三唑并[1,5-c]喹唑啉-5-胺化合物，以及制备所述化合物的方法，用于制备所述化合物的有用中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是癌症或与异常AHR信号传导相关的疾病，或与失调免疫反应或其他与异常AHR信号传导相关的疾病有关的情况，作为唯一药剂或与其他活性成分组合使用。
• [EN] INHIBITORS OF PHOSPHOLIPID SYNTHESIS AND METHODS OF USE<br/>[FR] INHIBITEURS DE LA SYNTHÈSE DES PHOSPHOLIPIDES ET PROCÉDÉS D'UTILISATION
  申请人：UNIV LELAND STANFORD JUNIOR

  公开号：WO2021035031A1

  公开（公告）日：2021-02-25

  Inhibitors of Glycerol 3-Phosphate Acyltransferase (GPAT) are provided; and methods of use in the treatment of cancer; and treatment of conditions relating to metabolic syndrome, hyperlipidemia, infection and inflammation.

  甘油3-磷酸酰基转移酶（GPAT）的抑制剂已提供；以及在癌症治疗中的使用方法；以及治疗与代谢综合征、高脂血症、感染和炎症相关的疾病的方法。
• [EN] SELECTIVE INHIBITORS OF NLRP3 INFLAMMASOME<br/>[FR] INHIBITEURS SÉLECTIFS DE L'INFLAMMASOME NLRP3
  申请人：NODTHERA LTD

  公开号：WO2019025467A1

  公开（公告）日：2019-02-07

  The present disclosure relates to compounds of Formula (I): (I); and to their pharmaceutically acceptable salts, pharmaceutical compositions, methods of use, and methods for their preparation. The compounds disclosed herein are useful for inhibiting the maturation of cytokines of the IL-1 family by inhibiting inflammasomes and may be used in the treatment of disorders in which inflammasome activity is implicated, such as autoinflammatory and autoimmune diseases and cancers.

  本公开涉及式(I)化合物：(I)；及其药用可接受盐、药物组合物、使用方法和制备方法。所公开的化合物可用于通过抑制炎症小体来抑制IL-1家族细胞因子的成熟，并可用于治疗炎症小体活性涉及的疾病，如自炎性和自身免疫疾病以及癌症。