6-(甲硫基)吡啶-3-硼酸频哪醇酯 | 849934-89-0

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 6-(甲硫基)吡啶-3-硼酸频哪醇酯
• 中文别名: 6-甲基硫代吡啶-3-硼酸频那醇酯
• 英文名称: 2-(methylthio)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 英文别名: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(methylthio)pyridine；2-(methylsulfanyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine；2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• CAS: 849934-89-0
• 化学式: C₁₂H₁₈BNO₂S
• mdl: MFCD09037495
• 分子量: 251.157
• InChiKey: SZKBDXPXVCJLSS-UHFFFAOYSA-N

物化性质

• 熔点：
  165-168℃
• 稳定性/保质期：
  按规定使用和贮存的情况下，这些物质不会分解，并且能够避开氧化物。

计算性质

• 辛醇/水分配系数(LogP)：
  3.94
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.583
• 拓扑面积：
  56.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Methylthiopyridine-5-boronic acid, pinacol ester
Product Name:
Synonyms: 2-Methylthio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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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-Methylthiopyridine-5-boronic acid, pinacol ester
Ingredient name:
CAS number: 849934-89-0

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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: C12H18BNO2S
Molecular weight: 251.2

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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, sulfur oxides.

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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：

  6-(甲硫基)吡啶-3-硼酸频哪醇酯 在 Oxone 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 、 丙酮 为溶剂， 反应 32.5h， 生成 1-(6-(4-isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-(3-(6-(methylsulfonyl)pyridin-3-yl)phenyl)imidazolidin-2-one
  参考文献：
  名称：

  [EN] NOVEL APOPTOSIS SIGNAL-REGULATING KINASE 1 INHIBITORS
  [FR] NOUVEAUX INHIBITEURS DE KINASE 1 DE RÉGULATION DE SIGNAL D'APOPTOSE

  摘要：

  本发明涉及凋亡信号调节激酶1（"ASK1"）的抑制剂，一种合成本发明化合物的方法，包含该化合物的组合物以及利用该化合物抑制ASK1的用途。

  公开号：

  WO2020261294A1
• 作为产物：
  描述：

  5-溴-2-氯吡啶 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 32.0h， 生成 6-(甲硫基)吡啶-3-硼酸频哪醇酯
  参考文献：
  名称：

  EP3828184

  摘要：

  公开号：

文献信息

• NOVEL COMPOUNDS AS GPR119 AGONISTS
  申请人：Mankind Pharma Ltd.

  公开号：US20170291910A1

  公开（公告）日：2017-10-12

  The present invention relates to novel compounds of formula (I) as GPR119 agonist, composition compositions containing such compounds and method of preparation thereof.

  本发明涉及式(I)的新化合物作为GPR119激动剂，包含此类化合物的组合物及其制备方法。
• Pyridonaphthyridine PI3K/MTOR Dual Inhibitors and Preparation and Use Thereof
  申请人：Wu Frank

  公开号：US20140093505A1

  公开（公告）日：2014-04-03

  The present invention relates to a pyridonaphthyridine compound as represented by general formula (I), which has a dual PI3K and mTOR inhibition effect, and its pharmaceutically acceptable salt, stereoisomer and deuteride thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 and X are as defined in the specification; the present invention also relates to a method for preparing said compound, a pharmaceutical composition and a pharmaceutical formulation containing said compound, and uses of said compound in treating and/or preventing a proliferative disease and in the manufacture of a medicament for treating and/or preventing a proliferative disease.

  本发明涉及一种由通式（I）表示的吡啶萘啉化合物，其具有双重PI3K和mTOR抑制作用，以及其药学上可接受的盐、立体异构体和氘代物，其中R1、R2、R3、R4、R5、R6、R7和X如规范中所定义；本发明还涉及一种制备所述化合物的方法，含有所述化合物的药物组合物和药物配方，以及所述化合物在治疗和/或预防增殖性疾病以及制造用于治疗和/或预防增殖性疾病的药物的用途。
• Modulators of LXR
  申请人：Bayne D. Christopher

  公开号：US20050080111A1

  公开（公告）日：2005-04-14

  Compounds of the invention, such as compounds of formula (I): where n, m, A, B, R 1 , R 2 , R 3 , R 4 and R 5 are defined herein, are useful as modulators of the activity of liver X receptors. Pharmaceutical compositions containing the compounds and methods of using the compounds are also disclosed.

  本发明的化合物，例如式（I）的化合物：其中n，m，A，B，R1，R2，R3，R4和R5如本文所定义，可用作肝X受体活性的调节剂。还公开了含有这些化合物的药物组合物和使用这些化合物的方法。
• Modulators Of Nuclear Receptors
  申请人：Bayne Christopher D.

  公开号：US20080119488A1

  公开（公告）日：2008-05-22

  Compounds of the invention, such as compounds of formula (I), where n, m, A, R1, R2, R3, R4 and R5 are defined herein, are useful as modulators of the activity of liver X receptors. Pharmaceutical compositions containing the compounds and methods of using the compounds are also disclosed.

  本发明的化合物，例如式（I）中的化合物，其中n，m，A，R1，R2，R3，R4和R5在此定义，可用作肝X受体活性调节剂。还公开了含有该化合物的制药组合物和使用该化合物的方法。
• IMIDAZOLE BASED LXR MODULATORS
  申请人：Busch Brett B.

  公开号：US20100075964A1

  公开（公告）日：2010-03-25

  Compounds of the invention, such as compounds of Formulae IIa, IIb, IIc or IId, and pharmaceutically acceptable salts, isomers, and prodrugs thereof, are useful as modulators of the activity of liver X receptors, where R 1 , R 2 , R 21 , R 3 and G are defined herein. Pharmaceutical compositions containing the compounds and methods of using the compounds are also disclosed.

  本发明的化合物，例如公式IIa、IIb、IIc或IId的化合物，以及其药学上可接受的盐、异构体和前药，可用作肝X受体活性调节剂，其中R1、R2、R21、R3和G在此定义。还公开了含有这些化合物的药物组合物和使用这些化合物的方法。