2-氟-5-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶 | 1073371-96-6

• 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 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 2-氟-5-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶
• 中文别名: 2-氟-5-甲基-3-（4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基）吡啶
• 英文名称: 2-fluoro-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• CAS: 1073371-96-6
• 化学式: C₁₂H₁₇BFNO₂
• mdl: MFCD08063092
• 分子量: 237.082
• InChiKey: VQBAQPBHXGGKBZ-UHFFFAOYSA-N

物化性质

• 沸点：
  336.0±42.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.65
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.583
• 拓扑面积：
  31.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P210,P261,P264,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P332+P313,P337+P313,P362,P370+P378,P403+P233,P403+P235,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
Product Name: 2-Fluoro-5-methylpyridine-3-boronic acid pinacol ester
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: 2-Fluoro-5-methylpyridine-3-boronic acid pinacol ester
CAS number: 1073371-96-6

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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, refrigerated.
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: C12H17BFNO2
Molecular weight: 237.1

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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：

  2-氟-5-甲基-3-(4,4,5,5-四甲基-1,3,2-二氧硼烷)-吡啶 在 四(三苯基膦)钯 、 potassium carbonate 、 caesium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 、 水 、 二甲基亚砜 为溶剂， 生成 tert-butyl (S)-3-((4-(2-((5-amino-2-methylnaphthalen-1-yl)oxy)-5-methylpyridin-3-yl)pyrimidin-2-yl)amino)piperidine-1-carboxylate
  参考文献：
  名称：

  [EN] PYRIMIDINYL-PYRIDYLOXY-NAPHTHYL COMPOUNDS AND METHODS OF TREATING IRE1-RELATED DISEASES AND DISORDERS
  [FR] COMPOSÉS PYRIMIDINYL-PYRIDYLOXY-NAPHTYLE ET PROCÉDÉS DE TRAITEMENT DE MALADIES ET DE TROUBLES LIÉS À IRE1

  摘要：

  本文描述了具有肌醇需要酶1（IRE1）调节活性或功能的嘧啶基-吡啶氧基-萘基化合物，其具有公式（I）或（I'）结构：或其立体异构体，互变异构体或药学上可接受的盐，并具有所述的取代基和结构特征。还描述了包括公式（I）或（I'）化合物的制药组合物和药物，以及使用这种IRE1调节剂的方法，单独或与其他治疗剂联合治疗介导或依赖于雌激素受体的疾病或病况。

  公开号：

  WO2018166528A1

文献信息

• [EN] 5-AZAINDAZOLE COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS 5-AZAINDAZOLE ET MÉTHODES D'UTILISATION
  申请人：HOFFMANN LA ROCHE

  公开号：WO2014001377A1

  公开（公告）日：2014-01-03

  5-Azaindazole compounds of Formula (I), including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula (I) for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式（I）的5-氮杂吲唑化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式（I）化合物在哺乳动物细胞中进行体外、体内和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• 5-AZAINDAZOLE COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20140005168A1

  公开（公告）日：2014-01-02

  5-Azaindazole compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I中的5-Azaindazole化合物，包括立体异构体、几何异构体、互变异构体和药学上可接受的盐，对于抑制Pim激酶和治疗由Pim激酶介导的癌症等疾病非常有用。本文揭示了使用公式I中的化合物在哺乳动物细胞中进行体外、体内和原位诊断、预防或治疗此类疾病或相关病理条件的方法。
• 5-azaindazole compounds and methods of use
  申请人：Genentech, Inc.

  公开号：US09434725B2

  公开（公告）日：2016-09-06

  5-Azaindazole compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  式I的5-Azaindazole化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，对于抑制Pim激酶和治疗由Pim激酶介导的癌症等疾病具有用途。本文揭示了使用式I化合物进行哺乳动物细胞中的体外、原位和体内诊断、预防或治疗此类疾病或相关病理条件的方法。
• [EN] PYRIMIDINYL-PYRIDYLOXY-NAPHTHYL COMPOUNDS AND METHODS OF TREATING IRE1-RELATED DISEASES AND DISORDERS<br/>[FR] COMPOSÉS PYRIMIDINYL-PYRIDYLOXY-NAPHTYLE ET PROCÉDÉS DE TRAITEMENT DE MALADIES ET DE TROUBLES LIÉS À IRE1
  申请人：GENENTECH INC

  公开号：WO2018166528A1

  公开（公告）日：2018-09-20

  Described herein are pyrimidinyl-pyridyloxy-naphthyl compounds with inositol requiring enzyme 1 (IRE1) modulation activity or function having the Formula (I) or (I') structure : or stereoisomers, tautomers, or pharmaceutically acceptable salts thereof, and with the substituents and structural features described herein. Also described are pharmaceutical compositions and medicaments that include the Formula (I) or (I') compounds, as well as methods of using such IRE1 modulators, alone and in combination with other therapeutic agents, for treating diseases or conditions that are mediated or dependent upon estrogen receptors.

  本文描述了具有肌醇需要酶1（IRE1）调节活性或功能的嘧啶基-吡啶氧基-萘基化合物，其具有公式（I）或（I'）结构：或其立体异构体，互变异构体或药学上可接受的盐，并具有所述的取代基和结构特征。还描述了包括公式（I）或（I'）化合物的制药组合物和药物，以及使用这种IRE1调节剂的方法，单独或与其他治疗剂联合治疗介导或依赖于雌激素受体的疾病或病况。