1-乙酰基-5,6-二氢-2H-吡啶-4-硼酸频哪醇酯 | 1227068-67-8

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸酯
• 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: 1-乙酰基-5,6-二氢-2H-吡啶-4-硼酸频哪醇酯
• 中文别名: 1-乙酰基-5,6-二氢-2H-吡啶-4-硼酸频那醇酯
• 英文名称: 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridin-1(2H)-yl)ethan-1-one
• 英文别名: 1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone；1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone；1-acetyl-5,6-dihydro-2H-pyridine-4-boronic acid pinacol ester；1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• CAS: 1227068-67-8
• 化学式: C₁₃H₂₂BNO₃
• 分子量: 251.134
• InChiKey: RENBVEOCTVQABH-UHFFFAOYSA-N

物化性质

• 沸点：
  329.2±52.0 °C(Predicted)
• 密度：
  1.05±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.77
• 拓扑面积：
  38.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  -20°C，保存于惰性气体中

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid, pinacol ester
Synonyms: 1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2h)-yl)ethanone

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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: 1-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid, pinacol ester
CAS number: 1227068-67-8

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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, under −20◦C.
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: C13H22BNO3
Molecular weight: 251.1

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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.

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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

1-乙酰基-5,6-二氢-2H-吡啶-4-硼酸频哪醇酯可以作为有机合成中间体和医药中间体，广泛应用于实验室研发过程及医药化工合成中。

反应信息

• 作为反应物：
  描述：

  1-乙酰基-5,6-二氢-2H-吡啶-4-硼酸频哪醇酯 在 四(三苯基膦)钯 、 caesium carbonate 、 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 4-(1-acetyl-1,2,3,6-tetrahydropyridin-4-yl)-1-(2-((2S,4R)-2-((6-bromopyridin-2-yl)carbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-pyrazole-3-carboxamide
  参考文献：
  名称：

  [EN] ARYL, HETEROARYL, AND HETEROCYCLIC COMPOUNDS FOR TREATMENT OF MEDICAL DISORDERS
  [FR] COMPOSÉS ARYLE, HÉTÉROARYLE, ET HÉTÉROCYCLIQUES POUR LE TRAITEMENT DE TROUBLES MÉDICAUX

  摘要：

  公开号：

  WO2017035353A8
• 作为产物：
  描述：

  N-Boc-1,2,5,6-四氢吡啶-4-硼酸频哪醇酯 在 盐酸 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 1-乙酰基-5,6-二氢-2H-吡啶-4-硼酸频哪醇酯
  参考文献：
  名称：

  [EN] HETEROARYLOXYHETEROCYCLYL COMPOUNDS AS PDE10 INHIBITORS
  [FR] COMPOSÉS D'HÉTÉROARYLOXYHÉTÉROCYCLYLE CONVENANT COMME INHIBITEURS DE LA PDE10

  摘要：

  杂芳基氧杂环基化合物，以及含有它们的组合物，以及制备这类化合物的方法。本文还提供了通过抑制PDE10治疗可治疗的疾病或病症的方法，例如肥胖症、非胰岛素依赖型糖尿病、精神分裂症、亨廷顿病、双相情感障碍、强迫症等。

  公开号：

  WO2011143495A1

文献信息

• [EN] P300/CBP HAT INHIBITORS<br/>[FR] INHIBITEURS D'HAT P300/CBP
  申请人：CONSTELLATION PHARMACEUTICALS INC

  公开号：WO2019161162A1

  公开（公告）日：2019-08-22

  Provided are compounds of Formula (I): and pharmaceutically acceptable salts and compositions thereof, which are useful for treating a variety of conditions associated with histone acetyltransferase (HAT).

  提供的是Formula (I)的化合物及其药用可接受的盐和组合物，可用于治疗与组蛋白乙酰转移酶（HAT）相关的各种疾病。
• [EN] ISOCHROMENE DERIVATIVES AS PHOSPHOINOSITIDE 3-KINASES INHIBITORS<br/>[FR] DÉRIVÉS D'ISOCHROMÈNE UTILES EN TANT QU'INHIBITEURS DES PHOSPHOINOSITIDE 3-KINASES
  申请人：CHIESI FARMA SPA

  公开号：WO2015091685A1

  公开（公告）日：2015-06-25

  The invention relates to compounds inhibiting phosphoinositide 3-kinases (PI3K), to pharmaceutical compositions comprising them and therapeutic use thereofin the treatment of disorders associated with PI3K enzymes.

  本发明涉及抑制磷脂酰肌醇3-激酶（PI3K）的化合物，包括含有它们的药物组合物以及它们在治疗与PI3K酶相关疾病的用途。
• ISOCHROMENE DERIVATIVES AS PHOSHOINOSITIDE 3-KINASES INHIBITORS
  申请人：CHIESI FARMACEUTICI S.p.A.

  公开号：US20150166549A1

  公开（公告）日：2015-06-18

  Compounds of formula (I) described herein are useful for inhibiting phosphoinositide 3-kinases (PI3K) and the treatment of disorders associated with PI3K enzymes.

  根据此处描述的公式(I)的化合物对于抑制磷脂酰肌醇3-激酶（PI3K）以及治疗与PI3K酶相关联的疾病是有用的。
• Substituted Indoles
  申请人：AbbVie Inc.

  公开号：US20170174688A1

  公开（公告）日：2017-06-22

  The invention provides for compounds of formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions mediated and modulated by SUV420H1. Also provided are pharmaceutical compositions comprised of one or more compounds of formula (I).

  该发明提供了以下式（I）的化合物 其中R 1 ，R 2 ，R 3 ，R 4 ，R 5 和R 6 具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗由SUV420H1介导和调节的疾病和症状中作为药剂是有用的。还提供了由一个或多个式（I）化合物组成的药物组合物。
• ALDOSTERONE SYNTHASE INHIBITORS
  申请人：BALESTRA Michael

  公开号：US20140323468A1

  公开（公告）日：2014-10-30

  The present invention relates to compounds of formula (I): and pharmaceutically acceptable salts thereof, wherein R 1 , R 2 . R 3 , R 4 , R 5 , R 6 , R 7 , W, Y, m and n are as defined herein. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及以下式（I）的化合物及其药学上可接受的盐，其中R1、R2、R3、R4、R5、R6、R7、W、Y、m和n如本文所定义。该发明还涉及包括这些化合物的药物组合物，使用这些化合物治疗各种疾病和紊乱的方法，制备这些化合物的方法以及在这些过程中有用的中间体。