2-氨基-6-溴苯腈 | 77326-62-6

• 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-6-溴苯腈
• 中文别名: 2-溴-6-氨基苯腈；2-氨基-6-溴苯甲腈
• 英文名称: 2-amino-6-bromobenzonitrile
• CAS: 77326-62-6
• 化学式: C₇H₅BrN₂
• 分子量: 197.034
• InChiKey: ZKZYTSGUONPOPF-UHFFFAOYSA-N

物化性质

• 熔点：
  152-154℃
• 沸点：
  343.3±32.0 °C(Predicted)
• 密度：
  1.68

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险等级：
  IRRITANT
• 危险等级：
  6.1
• 海关编码：
  2926909090
• 危险性防范说明：
  P280,P305+P351+P338,P310
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Amino-6-bromobenzonitrile
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-6-bromobenzonitrile
CAS number: 77326-62-6

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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: C7H5BrN2
Molecular weight: 197

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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, hydrogen bromide.

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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
UN Number: UN3439 Class: 6.1 Packing group: III
Proper shipping name: NITRILES, TOXIC, SOLID, N.O.S. (2-Amino-6-bromobenzonitrile)

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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：

  2-氨基-6-溴苯腈 在 bis-triphenylphosphine-palladium(II) chloride 盐酸 、 potassium acetate 、 三乙胺 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 、 异丁酰胺 、 甲苯 为溶剂， 反应 22.0h， 生成 5-(5-苯基-4-((吡啶-2-甲基)氨基)喹唑啉-2-基)吡啶-3-磺酰胺
  参考文献：
  名称：

  [EN] QUINAZOLINES AS POTASSIUM ION CHANNEL INHIBITORS
  [FR] QUINAZOLINES COMME INHIBITEURS DES CANAUX IONIQUES POTASSIQUES

  摘要：

  其中A、X、Y、Z、R1和R24如所述的(I)式化合物。这些化合物作为钾通道功能的抑制剂以及用于治疗和预防心律不齐、IKur相关疾病和其他由离子通道功能介导的疾病是有用的。

  公开号：

  WO2011028741A1
• 作为产物：
  描述：

  2,6-二硝基氯苯 在 盐酸 、 硫酸 、 铁粉 、 copper(I) bromide 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.17h， 生成 2-氨基-6-溴苯腈
  参考文献：
  名称：

  5-取代的2,4-二氨基喹唑啉的抗叶酸和抗菌活性。

  摘要：

  合成了一系列5-取代的2,4-二氨基喹唑啉（3），并从细菌和哺乳动物来源评估了它们作为二氢叶酸还原酶（DHFR）的抑制剂。最好的化合物（例如53种）对大肠杆菌DHFR表现出良好的活性，但对细菌的选择性没有比哺乳动物酶高的选择性。抑制酶的构效关系似乎很复杂，不宜进行简单分析。提出了一个假设来解释观察到的定性结构-活性关系。该化合物对体外完整细菌细胞生长的抑制活性与抑制分离的细菌酶的抑制活性非常相似，这表明它们的抗叶酸作用是其抗菌作用的原因。

  DOI：

  10.1021/jm00163a067

文献信息

• SULFOXIMINE SUBSTITUTED QUINAZOLINES FOR PHARMACEUTICAL COMPOSITIONS
  申请人：BLUM Andreas

  公开号：US20140135309A1

  公开（公告）日：2014-05-15

  This invention relates to novel sulfoximine substituted quinazoline derivatives of formula I wherein Ar, R 1 and R 2 are as defined herein, and their use as MNK1 (MNK1a or MNK1b) and/or MNK2 (MNK2a or MNK2b) kinase inhibitors, pharmaceutical compositions containing the same, and methods of using the same as agents for treatment or amelioration of MNK1 (MNK1a or MNK1b) and/or MNK2 (MNK2a or MNK2b) mediated disorders.

  这项发明涉及公式I的新型磺酰胺取代的喹唑啉衍生物，其中Ar、R1和R2如本文所定义，并且它们作为MNK1（MNK1a或MNK1b）和/或MNK2（MNK2a或MNK2b）激酶抑制剂的用途，含有这些化合物的药物组合物，以及将其用作治疗或改善MNK1（MNK1a或MNK1b）和/或MNK2（MNK2a或MNK2b）介导的疾病的药剂的方法。
• The Cascade Methylation/Cyclization of <i>ortho</i> -Cyanoarylacrylamides with Dicumyl Peroxide
  作者：Tao Yang、Wen-Jin Xia、Bin Zhou、Yangchun Xin、Yuehai Shen、Ya-Min Li

  DOI：10.1002/ejoc.201900918

  日期：2019.9.8

  A radical cascade methylation/cyclization of ortho‐cyanoarylacrylamides was developed by utilizing dicumyl peroxide as a methylation reagent. This transformation provides a simple and straightforward approach to methylated quinoline‐2,4(1H,3H)‐diones, and exhibits a wide substrate scope. Furthermore, this reaction could be readily scaled up.

  通过使用过氧化二枯基作为甲基化试剂，开发了邻-氰基芳基丙烯酰胺的自由基级联甲基化/环化反应。这种转化为甲基化喹啉-2,4（1 H，3 H）-二酮提供了一种简单明了的方法，并具有广泛的底物范围。此外，该反应可以容易地扩大规模。
• 三唑并吡啶类化合物及其制备方法和用途
  申请人：沈阳药科大学

  公开号：CN109897036B

  公开（公告）日：2021-07-30

  本发明属于医药技术领域，涉及三唑并吡啶类化合物及其制备方法和用途。具体涉及具有通式Ⅰ结构的三唑并吡啶类化合物及其立体异构体以及药学上可接受的盐，其中R1、R2、R3、R4如权利要求和说明书所述。本发明所述的化合物及其立体异构体以及药学上可接受的盐和含有该化合物的组合物均对PD‑1/PD‑L1蛋白/蛋白相互作用具有显著抑制作用，能够治疗癌症、病毒感染等多种疾病，因此，可用于制备预防和/或治疗与PD‑1/PD‑L1信号通路有关的疾病的药物。
• [EN] HSD17B13 INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS ET UTILISATIONS DE CEUX-CI
  申请人：INIPHARM INC

  公开号：WO2021211974A1

  公开（公告）日：2021-10-21

  Described herein are HSD17B13 inhibitors and pharmaceutical compositions comprising said inhibitors. The subject compounds and compositions are useful for the treatment of liver disease, metabolic disease, or cardiovascular disease, such as NAFLD or NASH, or drug induced liver injury (DILI).

  本发明涉及HSD17B13抑制剂及包含所述抑制剂的药物组合物。所述化合物和组合物可用于治疗肝病、代谢性疾病或心血管疾病，例如非酒精性脂肪肝病（NAFLD）或非酒精性脂肪肝炎（NASH），或药物诱导的肝损伤（DILI）。
• Quinazolinones from <i>o</i> -Aminobenzonitriles by One-Pot Sequential Selective Hydration/Condensation/Acceptorless Dehydrogenation Catalyzed by an Iridium Complex
  作者：Wei Zhao、Pengcheng Liu、Feng Li

  DOI：10.1002/cctc.201501385

  日期：2016.4.20

  A new strategy for the direct synthesis of quinazolinones from o‐aminobenzonitriles was proposed and accomplished. In the presence of [Cp*IrCl2]2 (Cp*=pentamethylcyclopentadienyl), a variety of desirable products was obtained easily through the one‐pot sequential selective hydration/condensation/acceptorless dehydrogenation. This protocol is highly attractive because it uses readily available starting

  提出并完成了由邻氨基苯甲腈直接合成喹唑啉酮的新策略。在[Cp * IrCl 2 ] 2（Cp * =五甲基环戊二烯基）的存在下，通过一锅顺序选择性水合/缩合/无受体脱氢可以轻松获得各种所需产物。该协议具有很高的吸引力，因为它使用了容易获得的起始原料，原子效率高，产率高到优，化学药品和能源的消耗最少。值得注意的是，这项研究显示出开发涉及无受体脱氢的过渡金属催化单锅顺序反应的新潜力。