2-氟-4-甲氧基甲酰苯硼酸 | 603122-84-5

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 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-氟-4-甲氧基甲酰苯硼酸
• 中文别名: 2-氟-4-甲氧羰基苯硼酸；2-氟-4-(甲氧基羰基)苯硼酸；2-氟-4-(甲氧羰基)苯基硼酸；2-氟-4-甲氧基羰基苯硼酸
• 英文名称: 2-fluoro-4-(methoxycarbonyl)phenylboronic acid
• 英文别名: (2-fluoro-4-methoxycarbonylphenyl)boronic acid
• CAS: 603122-84-5
• 化学式: C₈H₈BFO₄
• mdl: MFCD08436034
• 分子量: 197.959
• InChiKey: BKWRLCIYMAYFPA-UHFFFAOYSA-N

物化性质

• 熔点：
  173-175
• 沸点：
  355.1±52.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.93
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  66.8
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Fluoro-4-(methoxycarbonyl)phenylboronic acid
Product Name:
Synonyms: Methyl 4-borono-3-fluorobenzoate

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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.
2-Fluoro-4-(methoxycarbonyl)phenylboronic acid
Ingredient name:
CAS number: 603122-84-5

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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: C8H8BFO4
Molecular weight: 198.0

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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, 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：

  2-氟-4-甲氧基甲酰苯硼酸 在 sodium tetrahydroborate 、 potassium phosphate 、 XPhos Pd G2 、 sodium hydride 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.17h， 生成
  参考文献：
  名称：

  Identification of 5H-chromeno[3,4-c]pyridine and 6H-isochromeno[3,4-c]pyridine derivatives as potent and selective dual ROCK inhibitors

  摘要：

  A novel series of 5H-chromeno[3,4-c]pyridine, 6H-isochromeno[3,4-c]pyridine and 6H-isochromeno [4,3-d] pyrimidine derivatives as dual ROCK1 and ROCK2 inhibitors is described. Optimization led to compounds with sub-nanomolar inhibitory affinity for both kinases and excellent kinome selectivity. Compound 19 exhibited ROCK1 and ROCK2 IC50 of 0.67 nM and 0.18 nM respectively.

  DOI：

  10.1016/j.bmcl.2020.127474
• 作为产物：
  描述：

  2-氟-4-(甲氧基羰基)苯硼酸频那醇酯 在 sodium periodate 、 ammonium acetate 作用下， 以 水 、 丙酮 为溶剂， 生成 2-氟-4-甲氧基甲酰苯硼酸
  参考文献：
  名称：

  发现一系列新型的联苯苯甲酸衍生物，作为具有良好口服生物利用度的有效和选择性人β3-肾上腺素能受体激动剂。第一部分

  摘要：

  一种新型的含有基于铅化合物8i的苯甲酸部分的联苯类似物已被鉴定为具有良好口服生物利用度和长血浆半衰期的有效和选择性的人β3肾上腺素能受体（β3-AR）激动剂。在研究了铅化合物8i的末端苯环上的进一步取代基作用后，我们发现R位置的更多亲脂取代提高了效能和选择性。这些研究的结果是，在效力，选择性和药代动力学方面取得了最佳平衡，确定了10a和10e是领先的候选药物。另外，评价化合物10a和10e对于由卡巴胆碱引起的膀胱内压力升高是有效的，例如在麻醉狗中膀胱过度活动模型。

  DOI：

  10.1021/jm701324c

文献信息

• Enantioselective Construction of Quaternary All-Carbon Centers via Copper-Catalyzed Arylation of Tertiary Carbon-Centered Radicals
  作者：Lianqian Wu、Fei Wang、Pinhong Chen、Guosheng Liu

  DOI：10.1021/jacs.8b13052

  日期：2019.2.6

  An enantioselective copper-catalyzed arylation of tertiary carbon-centered radicals, leading to quaternary all-carbon stereocenters, has been developed herein. The tertiary carbon-centered radicals, including both benzylic and nonbenzylic radicals, were produced by the addition of trifluoromethyl radical to α-substituted acrylamides, and subsequently captured by chiral aryl copper(II) species to give

  本文开发了一种对映选择性铜催化的叔碳中心基团芳基化，导致季全碳立体中心。叔碳中心自由基，包括苄基和非苄基自由基，是通过将三氟甲基自由基加成到 α-取代的丙烯酰胺中产生的，随后被手性芳基铜 (II) 物种捕获，以产生具有优异对映选择性的 C-Ar 键。重要的是，与叔碳自由基相邻的酰基酰胺基 (CONHAr) 基团对于不对称自由基偶联至关重要。该反应本身具有底物范围广、官能团相容性好、条件温和等特点。
• AZACYCLYLISOQUINOLINONE AND ISOINDOLINONE DERIVATIVES AS HISTAMINE-3 ANTAGONISTS
  申请人：Zhou Dahui

  公开号：US20090069370A1

  公开（公告）日：2009-03-12

  The present invention provides a compound of formula I and the use thereof for the treatment of a central nervous system disorder related to or affected by the histamine-3 receptor.

  本发明提供了一种公式I的化合物，以及该化合物用于治疗与组胺-3受体相关或受其影响的中枢神经系统疾病。
• PIPERIDINE DERIVATIVES FOR GPR119 AGONIST
  申请人：CHONG KUN DANG PHARMACEUTICAL CORP.

  公开号：US20150166480A1

  公开（公告）日：2015-06-18

  The present invention relates to novel piperidine derivatives, stereoisomers thereof or pharmaceutically acceptable salts thereof; methods for preparing the compound; and pharmaceutical compositions comprising the compound. The novel piperidine derivatives, according to the present invention, having an effect as GPR119 agonist can be used for treatment of metabolic disorders, including diabetes mellitus (especially type II) and related disorders.

  本发明涉及新型的哌啶衍生物、它们的立体异构体或药用可接受的盐；制备该化合物的方法；以及包含该化合物的药物组合物。根据本发明，具有GPR119激动剂作用的新型哌啶衍生物可用于治疗代谢紊乱，包括糖尿病（尤其是II型）及相关疾病。
• [EN] TRICYCLIC COMPOUNDS AS ANTICANCER AGENTS<br/>[FR] COMPOSÉS TRICYCLIQUES COMME AGENTS ANTI-CANCERS
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015100282A1

  公开（公告）日：2015-07-02

  The present invention is directed to tricyclic compounds (I), pharmaceutically acceptable compositions comprising compounds of the invention and methods of using said compositions in the treatment of various disorders.

  本发明涉及三环化合物（I），包括本发明化合物的药用可接受组合物以及使用所述组合物治疗各种疾病的方法。
• [EN] SUBSTITUTED 3-PHENYLQUINAZOLIN-4(3H)-ONES AND USES THEREOF<br/>[FR] 3-PHÉNYLQUINAZOLIN-4(3H)-ONES SUBSTITUÉS ET LEURS UTILISATIONS
  申请人：BAYER AG

  公开号：WO2019063704A1

  公开（公告）日：2019-04-04

  The present invention covers substituted 3-Phenylquinazolin-4(3H)-one compounds of general formula (I) as described and 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 for the treatment and/or prophylaxis of various inflammatory and fibrotic diseases of the respiratory tract and of the lungs as well as lung cancer, as a sole agent or in combination with other active ingredients.

  本发明涵盖了通式(I)所述和定义的取代3-苯基喹唑啉-4(3H)-酮化合物，制备该化合物的方法，用于制备该化合物的有用中间体化合物，包含该化合物的药物组合物和组合物，以及利用该化合物制造用于治疗或预防疾病的药物组合物的用途，特别是用于治疗和/或预防呼吸道和肺部的各种炎症性和纤维化疾病以及肺癌，作为唯一药剂或与其他活性成分组合使用。