4-氟-2-羟甲基苯硼酸 | 1061223-45-7

• 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: 4-氟-2-羟甲基苯硼酸
• 中文别名: 4-氟-2-(羟甲基)苯基硼酸；4-氟-2-(羟甲基)苯硼酸
• 英文名称: (4-fluoro-2-(hydroxymethyl)phenyl)boronic acid
• 英文别名: [4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
• CAS: 1061223-45-7
• 化学式: C₇H₈BFO₃
• 分子量: 169.948
• InChiKey: WDCNOFNVHZOFOW-UHFFFAOYSA-N

物化性质

• 熔点：
  14-128°C
• 沸点：
  361.2±52.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)
• 溶解度：
  氯仿（微溶）、乙酸乙酯（微溶）

计算性质

• 辛醇/水分配系数(LogP)：
  -1.0
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 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：
  存储条件为2-8°C，并需保存在惰性气体中。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Fluoro-2-(hydroxymethyl)phenylboronic 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: 4-Fluoro-2-(hydroxymethyl)phenylboronic acid
CAS number: 1061223-45-7

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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.
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: C7H8BFO3
Molecular weight: 169.9

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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, 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

制备方法与用途

4-氟-2-(羟甲基)苯基硼酸可用来合成4,5-二氢-1H-吡唑衍生物，并作为胆固醇羟化酶的抑制剂。

反应信息

• 作为反应物：
  描述：

  4-氟-2-羟甲基苯硼酸 在 硫酸 作用下， 反应 4.0h， 以81%的产率得到5-氟-1,3-二氢-1-羟基-2,1-苯并氧杂硼戊环; Tavaborole
  参考文献：
  名称：

  [EN] NOVEL PROCESS FOR THE PREPARATION OF TAVABOROLE, ITS NOVEL POLYMORPHIC FORMS AND THE POLYMORPHS THEREOF
  [FR] NOUVEAU PROCÉDÉ DE PRÉPARATION DE TAVABOROLE, SES NOUVELLES FORMES POLYMORPHES ET POLYMORPHES ASSOCIÉS

  摘要：

  该发明涉及一种新型塔伐博瑞的制备工艺。该发明还涉及塔伐博瑞的新型多形态形式以及制备这些多形态形式的工艺。该发明还涉及一种用于纯化塔伐博瑞以获得高产率和基本纯净形式的工艺。

  公开号：

  WO2017183043A1
• 作为产物：
  描述：

  (5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol 在 sodium periodate 、 ammonium acetate 作用下， 以 水 、 丙酮 为溶剂， 反应 10.0h， 以80%的产率得到4-氟-2-羟甲基苯硼酸
  参考文献：
  名称：

  [EN] NOVEL PROCESS FOR THE PREPARATION OF TAVABOROLE, ITS NOVEL POLYMORPHIC FORMS AND THE POLYMORPHS THEREOF
  [FR] NOUVEAU PROCÉDÉ DE PRÉPARATION DE TAVABOROLE, SES NOUVELLES FORMES POLYMORPHES ET POLYMORPHES ASSOCIÉS

  摘要：

  该发明涉及一种新型塔伐博瑞的制备工艺。该发明还涉及塔伐博瑞的新型多形态形式以及制备这些多形态形式的工艺。该发明还涉及一种用于纯化塔伐博瑞以获得高产率和基本纯净形式的工艺。

  公开号：

  WO2017183043A1

文献信息

• Design, Synthesis, and Characterization of Ogerin-Based Positive Allosteric Modulators for G Protein-Coupled Receptor 68 (GPR68)
  作者：Xufen Yu、Xi-Ping Huang、Terry P. Kenakin、Samuel T. Slocum、Xin Chen、Michael L. Martini、Jing Liu、Jian Jin

  DOI：10.1021/acs.jmedchem.9b00869

  日期：2019.8.22

  protein-coupled receptor 68 (GPR68) is an understudied orphan G protein-coupled receptor (GPCR). It is expressed most abundantly in the brain, potentially playing important roles in learning and memory. Pharmacological studies with GPR68 have been hindered by lack of chemical tools that can selectively modulate its activity. We previously reported the first small-molecule positive allosteric modulator (PAM)

  G蛋白偶联受体68（GPR68）是一种研究不足的孤儿G蛋白偶联受体（GPCR）。它在大脑中最丰富地表达，可能在学习和记忆中起重要作用。由于缺少可选择性调节其活性的化学工具，阻碍了GPR68的药理研究。我们先前报道了第一个小分子正构构调节剂（PAM），ogerin（1），并显示1可以增强GPR68-Gs途径的质子活性。在这里，我们报道了第一个关于1的支架的综合构效关系（SAR）研究。我们的主要化合物MS48107（71）的变构活性是1的33倍。化合物71具有很高的选择性密切相关的质子GPCR和48种常见药物靶标，并且在老鼠体内具有生物利用度和脑渗透能力。因此，我们的SAR研究产生了改进的GPR68 PAM，用于研究GPR68在体外和体内的生理和病理生理作用。
• [EN] DIHYDROPYRIMIDINE COMPOUND AND APPLICATION THEREOF<br/>[FR] COMPOSÉ DIHYDROPYRIMIDINE ET SON UTILISATION<br/>[ZH] 二氢嘧啶类化合物、其应用
  申请人：HEPAGENE THERAPEUTICS HK LTD

  公开号：WO2022052923A1

  公开（公告）日：2022-03-17

  提供了一种如式(I)所示的二氢嘧啶类化合物、其互变异构体或其药学上可接受的盐、及其应用。该二氢嘧啶类化合物具有较好的抗HBV活性，可用于制备治疗和/或预防HBV感染的药物。
• SUBSTITUTED IMIDAZOPYRIDAZINES
  申请人：Klar Ulrich

  公开号：US20130338133A1

  公开（公告）日：2013-12-19

  The present invention relates to substituted imidazopyridazine compounds of general formula (I), which are Mps-1 (Monopolar Spindle 1) Kinase inhibitors (also known as Tyrosine Threonine Kinase, TTK) in which R 3 , R 5 , and A are as defined in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, in particular of a hyper-proliferative and/or angiogenesis disorder, as a sole agent or in combination with other active ingredients.

  本发明涉及一般式（I）的取代咪唑吡啶基化合物，它们是Mps-1（单极纺锤体1）激酶抑制剂（也称为酪氨酸苏氨酸激酶，TTK），其中R3，R5和A如权利要求所定义，以制备这些化合物的方法，包括所述化合物的制药组合物和配伍物，以及使用所述化合物制造用于治疗或预防疾病的制药组合物，特别是用作单一剂量或与其他活性成分联合使用，用于治疗或预防过度增生和/或血管生成障碍。
• Substituted imidazopyridazines
  申请人：Klar Ulrich

  公开号：US09255100B2

  公开（公告）日：2016-02-09

  The present invention relates to substituted imidazopyridazine compounds of general formula (I), which are Mps-1 (Monopolar Spindle 1) Kinase inhibitors (also known as Tyrosine Threonine Kinase, TTK) in which R3, R5, and A are as defined in the claims, to methods of preparing said compounds, to pharmaceutical compositions and combinations comprising said compounds and to the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease, in particular of a hyper-proliferative and/or angiogenesis disorder, as a sole agent or in combination with other active ingredients.

  本发明涉及通式（I）的取代咪唑吡啶烷化合物，其是Mps-1（单极纺锤体1）激酶抑制剂（也称为酪氨酸苏氨酸激酶，TTK），其中R3、R5和A如权利要求中所定义，以及制备这些化合物的方法，包括含有这些化合物的药物组合物和制造用于治疗或预防疾病，特别是增生和/或血管生成障碍的药物组合物的方法，作为单一药剂或与其他活性成分联合使用。
• IMIDAZOPYRIMIDINE AND IMIDAZOTRIAZINE DERIVATIVE, AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME
  申请人：SK BIOPHARMACEUTICALS CO., LTD.

  公开号：US20160251361A1

  公开（公告）日：2016-09-01

  The present disclosure provides a compound of Chemical Formula (1) or a pharmaceutically acceptable salt thereof, and a pharmaceutical composition comprising the same: wherein X, Z, R 1 and R 2 are as defined in the specification. The compound of Chemical Formula (1) or pharmaceutically acceptable salt thereof acts as a positive allosteric modulator of metabotropic glutamate receptor subtype 5 (mGluR5), thereby being useful in the prevention or treatment of disorder mediated by glutamate dysfunction and mGluR5.

  本公开提供化学式（1）的化合物或其药学上可接受的盐，以及包含该化合物的药物组合物：其中X、Z、R1和R2如规范中所定义。化学式（1）的化合物或其药学上可接受的盐作为代谢型谷氨酸受体亚型5（mGluR5）的正向变构调节剂，因此在预防或治疗由谷氨酸功能障碍和mGluR5介导的疾病中有用。