(6-溴-2-氟-3-吡啶)-硼酸 | 910649-58-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: (6-溴-2-氟-3-吡啶)-硼酸
• 英文名称: (6-bromo-2-fluoropyridin-3-yl)boronic acid
• CAS: 910649-58-0
• 化学式: C₅H₄BBrFNO₂
• 分子量: 219.806
• InChiKey: YUGZMJMNGRGYRZ-UHFFFAOYSA-N

物化性质

• 沸点：
  364.7±52.0 °C(Predicted)
• 密度：
  1.86±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.34
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  53.4
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P310,P330,P361,P403+P233,P405,P501
• 危险品运输编号：
  2811
• 危险性描述：
  H301,H311,H331

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 6-Bromo-2-fluoropyridine-3-boronic acid
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: 6-Bromo-2-fluoropyridine-3-boronic acid
CAS number: 910649-58-0

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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: C5H4BBrFNO2
Molecular weight: 219.8

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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：

  (6-溴-2-氟-3-吡啶)-硼酸 在 potassium phosphate 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 水 为溶剂， 反应 7.0h， 生成 2-bromo-9H-pyrrolo[2,3-b:5,4-c']dipyridine
  参考文献：
  名称：

  PI-2620 周围的构效关系凸显了氮原子位置在三环核心中的重要性

  摘要：

  Tau 聚集体代表阿尔茨海默病 (AD) 和其他形式的痴呆症的关键病理学。跨定义大脑区域的 Tau 神经原纤维缠结的程度很好地对应于观察到的 AD 认知下降水平。化合物1 ( PI-2620 ) 最近被确定为用于 AD 和非 AD tau 病变的有前途的 Tau 正电子发射断层扫描示踪剂。为了评估N原子位置对 Tau 和脱靶结合的影响，PI-2620的三环核心类似物制备了不同位置的氮原子。使用人 AD 脑匀浆评估对聚集 Tau 的亲和力，并在单胺氧化酶 A (MAO-A) 竞争测定中评估它们的脱靶结合。新型三环核心衍生物均显示出较差的 Tau 结合或 MAO-A 脱靶选择性，表明PI-2620是与 Tau 高亲和力结合和高 MAO-A 选择性的最佳设计。

  DOI：

  10.1016/j.bmc.2021.116528

文献信息

• Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core
  作者：Heiko Kroth、Felix Oden、Andreia Monica Serra、Jerome Molette、Andre Mueller、Mathias Berndt、Francesca Capotosti、Emanuele Gabellieri、Heribert Schmitt-Willich、David Hickman、Andrea Pfeifer、Ludger Dinkelborg、Andrew Stephens

  DOI：10.1016/j.bmc.2021.116528

  日期：2021.12

  Tau aggregates represent a critical pathology in Alzheimer’s disease (AD) and other forms of dementia. The extent of Tau neurofibrillary tangles across defined brain regions corresponds well to the observed level of cognitive decline in AD. Compound 1 (PI-2620) was recently identified as a promising Tau positron emission tomography tracer for AD and non-AD tauopathies. To evaluate the impact of the

  Tau 聚集体代表阿尔茨海默病 (AD) 和其他形式的痴呆症的关键病理学。跨定义大脑区域的 Tau 神经原纤维缠结的程度很好地对应于观察到的 AD 认知下降水平。化合物1 ( PI-2620 ) 最近被确定为用于 AD 和非 AD tau 病变的有前途的 Tau 正电子发射断层扫描示踪剂。为了评估N原子位置对 Tau 和脱靶结合的影响，PI-2620的三环核心类似物制备了不同位置的氮原子。使用人 AD 脑匀浆评估对聚集 Tau 的亲和力，并在单胺氧化酶 A (MAO-A) 竞争测定中评估它们的脱靶结合。新型三环核心衍生物均显示出较差的 Tau 结合或 MAO-A 脱靶选择性，表明PI-2620是与 Tau 高亲和力结合和高 MAO-A 选择性的最佳设计。