3-乙氧基-5-氟苯硼酸 | 850589-53-6

• 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 - 苯酚醚
• 中文名称: 3-乙氧基-5-氟苯硼酸
• 中文别名: 3-乙氧基-5-氟苯基硼酸
• 英文名称: 3-ethoxy-5-fluorophenylboronic acid
• 英文别名: (3-ethoxy-5-fluorophenyl)boronic acid
• CAS: 850589-53-6
• 化学式: C₈H₁₀BFO₃
• 分子量: 183.975
• InChiKey: OVVBLFYHZAMJIK-UHFFFAOYSA-N

物化性质

• 熔点：
  155-158
• 沸点：
  316.8±52.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R22
• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335
• 储存条件：
  室温且干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
3-Ethoxy-5-fluorophenylboronic acid
Product Name:
Synonyms:

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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-Ethoxy-5-fluorophenylboronic acid
Ingredient name:
CAS number: 850589-53-6

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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: C8H10BFO3
Molecular weight: 184.0

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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：

  3-乙氧基-5-氟苯硼酸 、 sodium iodide 在 chloroamine-T 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 20.0h， 生成 1-ethoxy-3-fluoro-5-iodobenzene
  参考文献：
  名称：

  [EN] SUBSTITUTED HEXAHYDROCHROMENO [3, 4 - B] PYRROLES WITH AFFINITY FOR THE SEROTONIN RECEPTOR (5-HT) FAMILY
  [FR] DÉRIVÉS TRICYCLIQUES ET LEUR UTILISATION PHARMACEUTIQUE ET COMPOSITIONS

  摘要：

  公开号：

  WO2011087713A3

文献信息

• Modulators of Cystic Fibrosis Transmembrane Conductance Regulator
  申请人：VERTEX PHARMACEUTICALS INCORPORATED

  公开号：US20160095858A1

  公开（公告）日：2016-04-07

  The present invention features a compound of formula I: or a pharmaceutically acceptable salt thereof, where R 1 , R 2 , R 3 , W, X, Y, Z, n, o, p, and q are defined herein, for the treatment of CFTR mediated diseases, such as cystic fibrosis. The present invention also features pharmaceutical compositions, method of treating, and kits thereof.

  本发明涉及一种具有以下化学式I的化合物： 或其药用可接受的盐，其中R 1 ，R 2 ，R 3 ，W，X，Y，Z，n，o，p和q在此处定义，用于治疗CFTR介导的疾病，如囊性纤维化。本发明还涉及药物组合物、治疗方法和相关工具包。
• [EN] PHARMACEUTICAL COMPOUNDS<br/>[FR] COMPOSÉS PHARMACEUTIQUES
  申请人：CELLCENTRIC LTD

  公开号：WO2018073586A1

  公开（公告）日：2018-04-26

  A compound which is an arylimidazolyl isoxazole of formula (I): (Formula (I)) or a pharmaceutically acceptable salt thereof. The compound has activity in modulating the activity of p300 and/or CBP and is used to treat cancer, particularly prostate cancer.

  一种化合物，其为式(I)的芳基咪唑基异噁唑（化学式(I)）或其药用可接受的盐。该化合物具有调节p300和/或CBP活性的作用，并用于治疗癌症，特别是前列腺癌。
• From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor
  作者：Lewis D. Turner、Chi H. Trinh、Ryan A. Hubball、Kyle M. Orritt、Chi-Chuan Lin、Julie E. Burns、Margaret A. Knowles、Colin W. G. Fishwick

  DOI：10.1021/acs.jmedchem.1c01163

  日期：2022.1.27

  cancers with several pan-kinase and selective-FGFR inhibitors currently being evaluated in clinical trials. Pan-FGFR inhibitors often cause toxic side effects and few examples of subtype-selective inhibitors exist. Herein, we describe a structure-guided approach toward the development of a selective FGFR2 inhibitor. De novo design was carried out on an existing fragment series to yield compounds predicted

  成纤维细胞生长因子受体 (FGFR) 与一系列癌症有关，目前正在临床试验中评估几种泛激酶和选择性 FGFR 抑制剂。Pan-FGFR 抑制剂通常会引起毒副作用，并且很少有亚型选择性抑制剂的例子。在此，我们描述了一种结构导向的方法来开发选择性 FGFR2 抑制剂。对现有片段系列进行了从头设计，以产生预计可提高抗 FGFR 效力的化合物。随后的几轮迭代合成和生物学评估产生了一种具有纳摩尔效力的抑制剂，该抑制剂对 FGFR2 的选择性优于对 FGFR1/3 的选择性。先导抑制剂的细微变化导致对 FGFR2 的选择性完全丧失。X 射线晶体学研究揭示了 P 环中抑制剂特异性的形态差异，这被认为是这些化合物选择性的基础。其他对接研究预测了 FGFR2 选择性 H 键，可用于设计更具选择性的 FGFR2 抑制剂。
• Identification of an Indazole-Based Pharmacophore for the Inhibition of FGFR Kinases Using Fragment-Led <i>de Novo</i> Design
  作者：Lewis D. Turner、Abbey J. Summers、Laura O. Johnson、Margaret A. Knowles、Colin W. G. Fishwick

  DOI：10.1021/acsmedchemlett.7b00349

  日期：2017.12.14

  Structure-based drug design (SBDD) has become a powerful tool utilized by medicinal chemists to rationally guide the drug discovery process. Herein, we describe the use of SPROUT, a de novo-based program, to identify an indazole-based pharmacophore for the inhibition of fibroblast growth factor receptor (FGFR) kinases, which are validated targets for cancer therapy. Hit identification using SPROUT

  基于结构的药物设计（SBDD）已成为药物化学家用来合理指导药物发现过程的强大工具。在此，我们描述从头开始使用SPROUT基于程序的程序，以识别基于吲唑的药效基团来抑制成纤维细胞生长因子受体（FGFR）激酶，这是经过验证的癌症治疗靶标。使用SPROUT进行命中鉴定可产生6-苯基吲哚，为预计会与FGFR1结合的小片段。借助于对接模型，对吲哚进行了几次修饰，以使片段最优化为含吲唑的药效团，从而形成了包含23种衍生物的化合物库。生物学评估表明，这些含吲唑的片段在0.8-90μM的范围内抑制FGFR1-3，具有出色的0.30-0.48配体效率。一些化合物对单个FGFR表现出中等选择性，这表明使用SBDD进行进一步优化可能会导致FGFR家族的有效和选择性抑制剂。
• Tricyclic Derivatives and Their Pharmaceutical Use and Compositions
  申请人：Allwein Shawn P.

  公开号：US20120277186A1

  公开（公告）日：2012-11-01

  This application relates to tricyclic compounds of Formula I: including all stereoisomeric forms, all mixtures of stereoisomeric forms, and salts of these compounds. This application also relates to compositions comprising compounds of Formula I, stereoisomeric forms, all mixtures of stereoisomeric forms, and salts thereof and uses therefor.

  本申请涉及式I的三环化合物：包括所有立体异构体形式、所有立体异构体混合物和这些化合物的盐。本申请还涉及包含式I化合物、立体异构体形式、所有立体异构体混合物及其盐的组合物和其用途。