2-溴-4-氟-6-甲基苯腈 | 916792-09-1

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯腈系列
• 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-溴-4-氟-6-甲基苯腈
• 中文别名: 2-溴-4-氟-6-甲基苯甲腈
• 英文名称: 2-bromo-4-fluoro-6-methylbenzonitrile
• CAS: 916792-09-1
• 化学式: C₈H₅BrFN
• 分子量: 214.037
• InChiKey: JHKAGGIPLGOTCY-UHFFFAOYSA-N

物化性质

• 沸点：
  283.7±40.0 °C(Predicted)
• 密度：
  1.59±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  11
• 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：
  23.8
• 氢给体数：
  0
• 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

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Bromo-4-fluoro-6-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-Bromo-4-fluoro-6-methylbenzonitrile
CAS number: 916792-09-1

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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: C8H5BrFN
Molecular weight: 214.0

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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 fluoride, 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
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：

  2-溴-4-氟-6-甲基苯腈 在 N-溴代丁二酰亚胺(NBS) 、 三甲基乙酸甲酯 、 硫酸 、 palladium diacetate 、 sodium carbonate 、 potassium carbonate 、 sodium nitrite 、 过氧化苯甲酰 作用下， 以 N-甲基吡咯烷酮 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 生成 6-fluoro-2-(3-(morpholin-4-yl)propyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carbonitrile
  参考文献：
  名称：

  [EN] 4-CARBOXAMIDO-ISOINDOLINONE DERIVATIVES AS SELECTIVE PARP-1 INHIBITORS
  [FR] DÉRIVÉS DE 4-CARBOXAMIDO-ISOINDOLINONE EN TANT QU'INHIBITEURS SÉLECTIFS DE PARP-1

  摘要：

  提供了替代的4-羧胺基异吲哚啉酮衍生物，可以选择性地抑制与PARP-2相比的聚(ADP-核糖)聚合酶PARP-1的活性。因此，本发明的化合物在治疗癌症、心血管疾病、中枢神经系统损伤和不同形式的炎症等疾病方面是有用的。本发明还提供了制备这些化合物的方法、包含这些化合物的药物组合物以及利用包含这些化合物的药物组合物治疗疾病的方法。

  公开号：

  WO2014064149A1
• 作为产物：
  描述：

  4-氟-2-甲基苯胺 在 盐酸 、 N-溴代丁二酰亚胺(NBS) 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 2-溴-4-氟-6-甲基苯腈
  参考文献：
  名称：

  [EN] 4-CARBOXAMIDO-ISOINDOLINONE DERIVATIVES AS SELECTIVE PARP-1 INHIBITORS
  [FR] DÉRIVÉS DE 4-CARBOXAMIDO-ISOINDOLINONE EN TANT QU'INHIBITEURS SÉLECTIFS DE PARP-1

  摘要：

  提供了替代的4-羧胺基异吲哚啉酮衍生物，可以选择性地抑制与PARP-2相比的聚(ADP-核糖)聚合酶PARP-1的活性。因此，本发明的化合物在治疗癌症、心血管疾病、中枢神经系统损伤和不同形式的炎症等疾病方面是有用的。本发明还提供了制备这些化合物的方法、包含这些化合物的药物组合物以及利用包含这些化合物的药物组合物治疗疾病的方法。

  公开号：

  WO2014064149A1

文献信息

• METHODS OF TREATING CREATINE TRANSPORTER DEFICIENCY
  申请人：Jnana Therapeutics, Inc.

  公开号：US20210299070A1

  公开（公告）日：2021-09-30

  Disclosed are methods of treating creatine transporter deficiency, comprising administering to a mammal in need thereof a therapeutically effective amount of a compound that increases transport of a substrate by a mutant or wild-type creatine transporter. Also disclosed are methods of increasing transport of guanidinoacetic acid or a salt thereof across the blood-brain barrier of a mammal, and methods of decreasing accumulation or the concentration of guanidinoacetic acid or a salt thereof in a mammalian cell.

  揭示了治疗肌酸转运蛋白缺乏症的方法，包括向需要的哺乳动物施用增加突变型或野生型肌酸转运蛋白对底物转运的化合物的治疗有效量。还披露了增加鸟氨酸乙酸或其盐跨越哺乳动物血脑屏障的方法，以及减少哺乳动物细胞中鸟氨酸乙酸或其盐的积累或浓度的方法。
• Coordination Assisted Distal C−H Alkylation of Fused Heterocycles
  作者：Kankanala Ramakrishna、Jyoti Prasad Biswas、Sadhan Jana、Tapas Kumar Achar、Sandip Porey、Debabrata Maiti

  DOI：10.1002/anie.201907544

  日期：2019.9.23

  attachment and inherent catalyst poisoning by heterocycles demand alternate routes for site selective functionalization of their distal C-H bonds. Utilizing non-productive coordinating property to hold the heterocycle into the cavity of a template system in a host-guest manner, we report distal C-H alkylation (C-5 of quinoline and thiazole, C-7 of benzothiazole and benzoxazole) of heterocycles. Upon complexation

  使用共价连接的导向基团（DG），杂环的远端CH键官能化仍然极具挑战性。缺乏合适的DG连接位点和杂环固有的催化剂中毒，需要为其远端CH键进行位点选择性功能化的替代途径。利用非生产性的配位特性，以主客体的方式将杂环保持在模板系统的空腔中，我们报道了杂环的远端CH烷基化（喹啉和噻唑的C-5，苯并噻唑和苯并恶唑的C-7）。与杂环底物络合后，模板中的腈DG将金属催化剂引向杂环的特定远端CH键附近。我们假设的途径得到了各种X射线晶体学表征的中间体的支持。
• SMALL MOLECULES TARGETING MUTANT MAMMALIAN PROTEINS
  申请人：Jnana Therapeutics, Inc.

  公开号：US20210371403A1

  公开（公告）日：2021-12-02

  Disclosed are compounds, compositions, and methods useful for treating or preventing a disease or disorder associated with a mutation in a protein.

  揭示了用于治疗或预防与蛋白质突变相关的疾病或障碍的化合物、组合物和方法。
• 3-0X0-2,3-DIHYDRO-1H-ISOINDOLE-4-CARBOXAMIDES WITH SELECTIVE PARP-1 INHIBITION
  申请人：Papeo Gianluca Mariano Enrico

  公开号：US20120245143A1

  公开（公告）日：2012-09-27

  There are provided substituted 3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide derivatives (I) which selectively inhibit the activity of poly (ADP-ribose) polymerase PARP-1 with respect to poly (ADP-ribose) polymerase PARP-2. The compounds of this invention are therefore useful in treating diseases such as cancer, cardiovascular diseases, central nervous system injury and different forms of inflammation. The present invention also provides methods for preparing these compounds, pharmaceutical compositions comprising these compounds, and methods of treating diseases utilizing pharmaceutical compositions comprising these compounds.

  提供了替代3-氧代-2,3-二氢-1H-异吲哚-4-羧酰胺衍生物(I)，其对聚(ADP-核糖)聚合酶PARP-1的活性具有选择性抑制作用，相对于聚(ADP-核糖)聚合酶PARP-2。因此，本发明的化合物可用于治疗癌症、心血管疾病、中枢神经系统损伤和不同形式的炎症等疾病。本发明还提供了制备这些化合物的方法，包括这些化合物的制药组合物，以及利用这些化合物的制药组合物治疗疾病的方法。
• 4-CARBOXAMIDO-ISOINDOLINONE DERIVATIVES AS SELECTIVE PARP-1 INHIBITORS
  申请人：NERVIANO MEDICAL SCIENCES S.R.L.

  公开号：US20150274662A1

  公开（公告）日：2015-10-01

  There are provided substituted 4-carboxamido-isoindolinone derivatives which selectively inhibit the activity of poly (ADP-ribose) polymerase PARP-1 with respect to poly (ADP-ribose) polymerase PARP-2. The compounds of this invention are therefore useful in treating diseases such as cancer, cardiovascular diseases, central nervous system injury and different forms of inflammation. The present invention also provides methods for preparing these compounds, pharmaceutical compositions comprising these compounds, and methods of treating diseases utilizing pharmaceutical compositions comprising these compounds.

  本发明提供了替代4-羧酰胺基异吲哚酮衍生物，其选择性地抑制聚(ADP-核糖)聚合酶PARP-1的活性，相对于聚(ADP-核糖)聚合酶PARP-2。因此，本发明的化合物可用于治疗癌症、心血管疾病、中枢神经系统损伤和不同形式的炎症等疾病。本发明还提供了制备这些化合物的方法、包含这些化合物的制药组合物以及利用包含这些化合物的制药组合物治疗疾病的方法。