5-氨基甲酰基-2-氟苯硼酸 | 874289-39-1

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯硼酸系列
• 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: 5-氨基甲酰基-2-氟苯硼酸
• 中文别名: 5-氨甲酰基-2-氟苯硼酸；3-硼-4-氟苯甲酰胺
• 英文名称: 5-carbamoyl-2-fluorophenylboronic acid
• 英文别名: (5-carbamoyl-2-fluorophenyl)boronic acid；[5-carbamoyl-2-fluorophenyl]boronic acid；2-fluoro-5-carbamoylphenylboronic acid
• CAS: 874289-39-1
• 化学式: C₇H₇BFNO₃
• mdl: MFCD08436055
• 分子量: 182.947
• InChiKey: NDVPMVJEURRBQM-UHFFFAOYSA-N

物化性质

• 熔点：
  192-194
• 沸点：
  369.0±52.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.43
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.6
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Borono-4-fluorobenzamide
Product Name:
Synonyms: 5-Carbamoyl-2-fluorophenylboronic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
3-Borono-4-fluorobenzamide
Ingredient name:
CAS number: 874289-39-1

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H7BFNO3
Molecular weight: 182.9

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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.

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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：

  5-氨基甲酰基-2-氟苯硼酸 、 2-溴-5-醛基吡啶 在 四(三苯基膦)钯 sodium carbonate 作用下， 以 乙二醇二甲醚 、 乙醇 、 水 为溶剂， 反应 16.0h， 生成 4-fluoro-3-(5-formylpyridin-2-yl)benzamide
  参考文献：
  名称：

  [EN] BICYCLIC ARYL AND HETEROARYL RECEPTOR MODULATORS
  [FR] MODULATEURS DE RÉCEPTEURS ARYLES ET HÉTÉROARYLES BICYCLIQUES

  摘要：

  化合物的化学式（I）或其药用盐是阿片受体调节剂，例如μ阿片受体拮抗剂、中性拮抗剂或逆向激动剂，可用于治疗肥胖等疾病。

  公开号：

  WO2009030962A1

文献信息

• [EN] BIARYL-CONTAINING COMPOUNDS AS INVERSE AGONISTS OF ROR-GAMMA RECEPTORS<br/>[FR] COMPOSÉS CONTENANT BIARYLE COMME AGONISTES INVERSES DE RÉCEPTEURS ROR-GAMMA
  申请人：BIOGEN IDEC INC

  公开号：WO2014008214A1

  公开（公告）日：2014-01-09

  The present invention relates to biaryl-containing inverse agonists of ROR-gamma receptors. The invention also provides pharmaceutical compositions comprising these biaryl- containing inverse agonists, and methods of modulating ROR-gamma receptors using these inverse agonists. Also provided are methods of using biaryl-containing inverse agonists to treat ROR-gamma mediated diseases.

  本发明涉及含有联苯基的ROR-gamma受体的逆激动剂。该发明还提供了包含这些含有联苯基的逆激动剂的药物组合物，以及使用这些逆激动剂调节ROR-gamma受体的方法。同时提供了使用含有联苯基的逆激动剂治疗ROR-gamma介导疾病的方法。
• Bicyclic aryl and heteroaryl receptor modulators
  申请人：Prosidion Limited

  公开号：US08063247B2

  公开（公告）日：2011-11-22

  Compounds of formula (I) or pharmaceutically acceptable salts thereof, are opioid receptor modulators, e.g. mu-opioid receptor antagonists, neutral antagonists or inverse agonists, and are useful inter alia for the treatment of obesity.

  式(I)的化合物或其药学上可接受的盐是阿片受体调节剂，例如μ-阿片受体拮抗剂、中性拮抗剂或反向激动剂，可用于治疗肥胖症等疾病。
• Substituted imidazo[1,5-a]quinoxalines useful as inhibitors of phosphodiesterase 10 for the treatment of neurological and other disorders
  申请人：Wyeth

  公开号：US07875618B2

  公开（公告）日：2011-01-25

  The invention relates to imidazo[1,5-a]quinoxaline derivatives having Formula IIa: to processes for preparing them, to pharmaceutical preparations which comprise these compounds and to the pharmaceutical use of these compounds, which are inhibitors of phosphodiesterase 10 (PDE10), as active compounds for treating central nervous system diseases of mammals, including humans.

  本发明涉及具有IIa式的咪唑并[1,5-a]喹啉衍生物，其制备过程，包含这些化合物的制药制剂以及这些化合物的制药用途，这些化合物是磷酸二酯酶10（PDE10）的抑制剂，作为治疗哺乳动物，包括人类中枢神经系统疾病的活性化合物。
• BICYCLIC ARYL AND HETEROARYL RECEPTOR MODULATORS
  申请人：Bloxham Jason

  公开号：US20100267780A1

  公开（公告）日：2010-10-21

  Compounds of formula (I) or pharmaceutically acceptable salts thereof, are opioid receptor modulators, e.g. mu-opioid receptor antagonists, neutral antagonists or inverse agonists, and are useful inter alia for the treatment of obesity.

  式(I)的化合物或其药学上可接受的盐，是阿片受体调节剂，例如μ-阿片受体拮抗剂、中性拮抗剂或反向激动剂，可用于治疗肥胖等疾病。
• ARYL AND HETEROARYL FUSED IMIDAZO[1,5-a]PYRAZINES AS INHIBITORS OF PHOSPHODIESTERASE 10
  申请人：Malamas Michael S.

  公开号：US20090143367A1

  公开（公告）日：2009-06-04

  The invention relates to imidazo[1,5-a]pyrazine derivatives, to processes for preparing them, to pharmaceutical preparations which comprise these compounds and to the pharmaceutical use of these compounds, which are inhibitors of phosphodiesterase 10 (PDE10), as active compounds for treating central nervous system diseases of mammals, including humans.

  本发明涉及咪唑并[1,5-a]吡嗪衍生物，制备这些衍生物的过程，包含这些化合物的制药制剂以及这些化合物的制药用途，它们是磷酸二酯酶10（PDE10）的抑制剂，作为治疗哺乳动物，包括人类的中枢神经系统疾病的活性化合物。