B-[2-(2,2,2-三氟乙氧基)苯基]-硼酸 | 957060-90-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: B-[2-(2,2,2-三氟乙氧基)苯基]-硼酸
• 中文别名: 2-(2,2,2-三氟乙氧基)苯硼酸
• 英文名称: (2-(2,2,2-trifluoroethoxy)phenyl)boronic acid
• 英文别名: 2-(2,2,2-Trifluoroethoxy)phenylboronic acid；[2-(2,2,2-trifluoroethoxy)phenyl]boronic acid
• CAS: 957060-90-1
• 化学式: C₈H₈BF₃O₃
• 分子量: 219.956
• InChiKey: IFWDRBWGMUCFMH-UHFFFAOYSA-N

物化性质

• 熔点：
  125-128℃
• 沸点：
  307.4±52.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.31
• 重原子数：
  15
• 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：
  6

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,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
2-(2,2,2-Trifluoroethoxy)phenylboronic 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.
2-(2,2,2-Trifluoroethoxy)phenylboronic acid
Ingredient name:
CAS number: 957060-90-1

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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, refrigerated.

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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: C8H8BF3O3
Molecular weight: 220.0

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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：

  B-[2-(2,2,2-三氟乙氧基)苯基]-硼酸 在 potassium phosphate 、 甲烷磺酸(2-二环己基膦基-2',4',6'-三-异丙基-1,1'-联苯基)(2'-氨基-1,1'-联苯-2-基)钯(II) 、 diborane(6) 、 三溴氧磷 作用下， 以 四氢呋喃 、 水 、 1,2-二氯乙烷 为溶剂， 反应 22.0h， 生成 (6-fluoro-8-(2-(2,2,2-trifluoroethoxy)phenyl)imidazo[1,2-a]pyridin-2-yl)(tetrahydro-2H-pyran-4-yl)methanol
  参考文献：
  名称：

  [EN] MODIFIED IMIDAZOPYRIDINES AS GLUCOSYLCERAMIDE SYNTHASE INHIBITORS
  [FR] IMIDAZOPYRIDINES MODIFIÉES EN TANT QU'INHIBITEURS DE GLUCOSYLCÉRAMIDE SYNTHASE

  摘要：

  公开号：

  WO2022060763A3
• 作为产物：
  描述：

  1-溴-2-(2,2,2-三氟乙氧基)苯 、 isopropyl boric acid 在 异丙基氯化镁 作用下， 以 2-甲基四氢呋喃 为溶剂， 反应 1.0h， 以85%的产率得到B-[2-(2,2,2-三氟乙氧基)苯基]-硼酸
  参考文献：
  名称：

  (2,2,2-三氟乙氧基)苯硼酸类化合物的合成方法

  摘要：

  本发明公开了一种 (2,2,2‑三氟乙氧基)苯硼酸类化合物的合成方法。以邻溴氟苯及其衍生物为起始原料，在碱性条件下和三氟乙醇反应生成1‑溴‑2‑(2,2,2‑三氟乙氧基)苯及其衍生物，得到的产物在金属试剂的作用下与硼酸酯反应得到式III化合物2‑(2,2,2‑三氟乙氧基)苯硼酸及其衍生物。该合成方法路线较短、成本较低、易操作、产率较高。可用于工业扩大生产。

  公开号：

  CN106674264A

文献信息

• HETEROCYCLIC COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20210087186A1

  公开（公告）日：2021-03-25

  The present invention provides a compound having a glucosylceramide lowering action (e.g., promoting glucosylceramide metabolism, inhibition of glucosylceramide synthesis, promoting glucosylceramide catabolism, etc.), which is expected to be useful as an agent for the prophylaxis or treatment of lysosome diseases (e.g., Gaucher's disease), neurodegenerative diseases (e.g., Parkinson's disease, Lewy body dementia, multiple-system atrophy) and the like. The present invention relates to a compound represented by the formula (I) wherein each symbol is as described in the specification, or a salt thereof.

  本发明提供一种具有降低葡糖鞘脂的作用（例如促进葡糖鞘脂代谢、抑制葡糖鞘脂合成、促进葡糖鞘脂分解等）的化合物，预计可用作预防或治疗溶酶体疾病（例如高雪氏病）、神经退行性疾病（例如帕金森病、路易体痴呆症、多系统萎缩症）等的药剂。本发明涉及一种由式（I）表示的化合物 其中每个符号如说明书中所述，或其盐。
• Substituted biaryl pyrazoles as sodium channel blockers
  作者：Sriram Tyagarajan、Prasun K. Chakravarty、Bishan Zhou、Brett Taylor、Michael H. Fisher、Mathew J. Wyvratt、Kathy Lyons、Tracy Klatt、Xiaohua Li、Sanjeev Kumar、Brande Williams、John Felix、Birgit T. Priest、Richard M. Brochu、Vivien Warren、McHardy Smith、Maria Garcia、Gregory J. Kaczorowski、William J. Martin、Catherine Abbadie、Erin McGowan、Nina Jochnowitz、William H. Parsons

  DOI：10.1016/j.bmcl.2010.07.080

  日期：2010.9

  Voltage-gated sodium channels have been shown to play a critical role in neuropathic pain. A series of low molecular weight biaryl substituted pyrazole carboxamides were identified with good in-vitro potency and in-vivo efficacy. Compound 26, a Nav1.7 blocker has excellent efficacy in the Chung model of neuropathic pain.

  电压门控钠通道已显示在神经性疼痛中起关键作用。鉴定出一系列具有良好的体外效能和体内功效的低分子量联芳基取代的吡唑甲酰胺。化合物26（Na v 1.7阻滞剂）在神经性疼痛的Chung模型中具有出色的疗效。
• [EN] MODIFIED BENZOFURAN-CARBOXAMIDES AS GLUCOSYLCERAMIDE SYNTHASE INHIBITORS<br/>[FR] BENZOFURAN-CARBOXAMIDES MODIFIÉS COMME INHIBITEURS DU GLUCOSYLCÉRAMIDE SYNTHASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2022060764A1

  公开（公告）日：2022-03-24

  The present invention relates to Compounds of Formula I: and pharmaceutically acceptable salts or prodrug thereof. The present invention also relates to compositions comprising at least one compound of Formula I, and methods of using the compounds of Formula I for treatment or prophylaxis of lysosomal storage diseases, neurodegenerative disease, cystic disease, cancer, or a diseases or disorders associated with elevated levels of glucosylceramide (GlcCer), glucosylsphingosine (GlcSph) and/or other glucosylceramide-based glycosphingolipids (GSLs).

  本发明涉及式I的化合物及其药学上可接受的盐或前药。本发明还涉及包含至少一种式I化合物的组合物，以及使用式I化合物用于治疗或预防溶酶体贮积病、神经退行性疾病、囊性疾病、癌症或与升高的葡糖鞘氨醇脂（GlcCer）、葡糖鞘氨醇（GlcSph）和/或其他基于葡糖鞘氨醇脂（GSLs）的葡糖鞘氨醇脂相关疾病或障碍的方法。
• SUBSTITUTED 4-ARYL-N-PHENYL-1,3,5-TRIAZIN-2-AMINES
  申请人：Lücking Ulrich

  公开号：US20140045852A1

  公开（公告）日：2014-02-13

  The present invention relates to substituted 4-Aryl-N-phenyl-1,3,5-triazin-2-amines of general formula (I) as described and defined herein, and methods for their preparation, their use for the treatment and/or prophylaxis of disorders, in particular of hyper-proliferative disorders and/or virally induced infectious diseases and/or of cardiovascular diseases. The invention further relates to intermediate compounds useful in the preparation of said compounds of general formula (I).

  本发明涉及一般式（I）所描述和定义的取代的4-芳基-N-苯基-1,3,5-三嗪-2-胺，以及它们的制备方法，它们用于治疗和/或预防疾病，特别是高增殖性疾病和/或病毒感染性疾病和/或心血管疾病。本发明还涉及在制备所述一般式（I）化合物中有用的中间体化合物。
• Substituted 4-Aryl-N-phenyl-1,3,5-triazin-2-amines
  申请人：Lücking Ulrich

  公开号：US08916557B2

  公开（公告）日：2014-12-23

  The present invention relates to substituted 4-Aryl-N-phenyl-1,3,5-triazin-2-amines of general formula (I) as described and defined herein, and methods for their preparation, their use for the treatment and/or prophylaxis of disorders, in particular of hyper-proliferative disorders and/or virally induced infectious diseases and/or of cardiovascular diseases. The invention further relates to intermediate compounds useful in the preparation of said compounds of general formula (I).

  本发明涉及一般式（I）所述及定义的取代的4-芳基-N-苯基-1,3,5-三嗪-2-胺，以及其制备方法，它们的用途用于治疗和/或预防疾病，特别是过度增殖性疾病和/或病毒感染性疾病和/或心血管疾病。本发明还涉及在制备所述一般式（I）化合物中有用的中间体化合物。