2-(3-N,N-二甲基氨基-丙氧基)吡啶-5-硼酸频那醇酯 | 918643-56-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-(3-N,N-二甲基氨基-丙氧基)吡啶-5-硼酸频那醇酯
• 英文名称: N,N-dimethyl-3-((5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)oxy)propan-1-amine
• 英文别名: N,N-dimethyl-3-{[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}propane-1-amine；(6-(3-(dimethylamino)propyl)pyridin-3-yl)boronic acid pinacol ester；N,N-dimethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxypropan-1-amine
• CAS: 918643-56-8
• 化学式: C₁₆H₂₇BN₂O₃
• 分子量: 306.213
• InChiKey: QWJUJXPYTLOKRL-UHFFFAOYSA-N

物化性质

• 沸点：
  406.5±40.0 °C(Predicted)
• 密度：
  1.04±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  43.8
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-(3-N,N-Dimethylamino-propoxy)pyridine-5-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-(3-N,N-Dimethylamino-propoxy)pyridine-5-boronic acid, pinacol ester
CAS number: 918643-56-8

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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, 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: C16H27BN2O3
Molecular weight: 306.2

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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.

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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-(3-N,N-二甲基氨基-丙氧基)吡啶-5-硼酸频那醇酯 在 四(三苯基膦)钯 、 sodium carbonate 、 1-丙基磷酸酐 、 三乙胺 作用下， 以 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 N-alpha-[(trans-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexyl)carbonyl]-N-[4-(3-chloro-4H-1,2,4-triazol-5-yl)phenyl]-3-{6-[3-(dimethylamino)propoxy]pyridin-3-yl}-L-phenylalaninamide
  参考文献：
  名称：

  SUBSTITUTED PHENYLALANINE DERIVATIVES

  摘要：

  本发明涉及取代苯丙氨酸衍生物及其制备方法，以及将其用于生产用于治疗和/或预防疾病的药物，特别是心血管疾病和/或严重围手术期失血的药物。

  公开号：

  US20160244437A1
• 作为产物：
  描述：

  2-氟-5-溴吡啶 在 正丁基锂 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 4.17h， 生成 2-(3-N,N-二甲基氨基-丙氧基)吡啶-5-硼酸频那醇酯
  参考文献：
  名称：

  [EN] 8-[6-[3-(AMINO)PROPOXY]-3-PYRIDYL]-1 -ISOPROPYL-IMIDAZO[4,5-C]QUINOLIN-2-ONE DERIVATIVES AS SELECTIVE MODULATORS OF ATAXIA TELANGIECTASIA MUTATED (ATM) KINASE FOR THE TREATMENT OF CANCER
  [FR] DÉRIVÉS 8-[6-[3-(AMINO)PROPOXY]-3-PYRIDYL]-1-ISOPROPYL-IMIDAZO[4,5-C]QUINOLÉIN-2-ONE UTILISÉS EN TANT QUE MODULATEURS SÉLECTIFS DE L'ATAXIE TÉLANGIECTASIE MUTÉE (ATM) KINASE POUR LE TRAITEMENT DU CANCER

  摘要：

  该规范通常涉及Formula (I)的化合物及其药用盐，其中R1、R2、R3、R4和R5具有本规范中定义的任何含义。该规范还披露了利用Formula (I)的化合物及其盐来治疗或预防ATM介导的疾病，包括癌症。该规范进一步涉及包含取代咪唑并[4,5-c]喹啉-2-酮化合物及其药用盐的药物组合物；包含这些化合物和盐的试剂盒；制造这些化合物和盐的方法；以及在这种制造中有用的中间体。

  公开号：

  WO2017046216A1

文献信息

• [EN] MAP4K4 INHIBITORS<br/>[FR] INHIBITEURS DE MAP4K4
  申请人：IMPERIAL COLLEGE SCI TECH & MEDICINE

  公开号：WO2020115481A1

  公开（公告）日：2020-06-11

  This invention relates to compounds that may be useful as inhibitors of Mitogen-activated Protein Kinase Kinase Kinase Kinase-4 (MAP4K4). The invention also relates to the use of these compounds, for example in a method of treatmentof cardiac conditions.In particular, the present invention relates to compounds of formula (I):

  这项发明涉及可能作为Mitogen-activated Protein Kinase Kinase Kinase Kinase-4（MAP4K4）抑制剂有用的化合物。发明还涉及这些化合物的使用，例如在治疗心脏疾病的方法中。特别是，本发明涉及公式（I）的化合物：
• [EN] 8-[6-[3-(AMINO)PROPOXY]-3-PYRIDYL]-1 -ISOPROPYL-IMIDAZO[4,5-C]QUINOLIN-2-ONE DERIVATIVES AS SELECTIVE MODULATORS OF ATAXIA TELANGIECTASIA MUTATED (ATM) KINASE FOR THE TREATMENT OF CANCER<br/>[FR] DÉRIVÉS 8-[6-[3-(AMINO)PROPOXY]-3-PYRIDYL]-1-ISOPROPYL-IMIDAZO[4,5-C]QUINOLÉIN-2-ONE UTILISÉS EN TANT QUE MODULATEURS SÉLECTIFS DE L'ATAXIE TÉLANGIECTASIE MUTÉE (ATM) KINASE POUR LE TRAITEMENT DU CANCER
  申请人：ASTRAZENECA AB

  公开号：WO2017046216A1

  公开（公告）日：2017-03-23

  The specification generally relates to compounds of Formula (I): and pharmaceutically acceptable salts thereof, where Rl, R2, R3, R4 and R5 have any of the meanings defined herein. The specification also discloses the use of compounds of Formula (I) and salts thereof to treat or prevent ATM mediated disease, including cancer. The specification further relates to pharmaceutical compositions comprising substituted imidazo[4,5-c]quinolin-2-one compounds and pharmaceutically acceptable salts thereof; kits comprising such compounds and salts; methods of manufacture of such compounds and salts; and intermediates useful in such manufacture.

  该规范通常涉及Formula (I)的化合物及其药用盐，其中R1、R2、R3、R4和R5具有本规范中定义的任何含义。该规范还披露了利用Formula (I)的化合物及其盐来治疗或预防ATM介导的疾病，包括癌症。该规范进一步涉及包含取代咪唑并[4,5-c]喹啉-2-酮化合物及其药用盐的药物组合物；包含这些化合物和盐的试剂盒；制造这些化合物和盐的方法；以及在这种制造中有用的中间体。
• [EN] BICYCLIC HETEROCYCLE DERIVATIVES FOR THE TREATMENT OF PULMONARY ARTERIAL HYPERTENSION<br/>[FR] DÉRIVÉS HÉTÉROCYCLIQUES BICYCLIQUES POUR LE TRAITEMENT D'UNE HYPERTENSION ARTÉRIELLE PULMONAIRE
  申请人：NOVARTIS AG

  公开号：WO2013030802A1

  公开（公告）日：2013-03-07

  Bicyclic heterocyclic derivatives of formula (I) useful in inhibiting PDGF receptor mediated biological activity. Wherein A is and R1, R1a, R2, R3, R4, R5, R6 and X are as defined herein.

  具有式(I)的二环杂环衍生物，可用于抑制血小板衍生生长因子受体介导的生物活性。其中A、R1、R1a、R2、R3、R4、R5、R6和X如本文所定义。
• [EN] DEUTERATED IMIDAZO[4,5-C]QUINOLIN-2-ONE COMPOUNDS AND THEIR USE IN TREATING CANCER<br/>[FR] COMPOSÉS IMIDAZO[4,5-C]QUINOLIN-2-ONE DEUTÉRÉS ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER
  申请人：ASTRAZENECA AB

  公开号：WO2018167203A1

  公开（公告）日：2018-09-20

  The specification generally relates to compounds of Formula (I) and pharmaceutically acceptable salts thereof, where R1 has the meanings defined herein. The specification also relates to the use of compounds of Formula (I) and salts thereof to treat or prevent ATM mediated disease, including cancer. The specification further relates to pharmaceutical compositions comprising substituted imidazo[4,5- c]quinolin-2-one compounds and pharmaceutically acceptable salts thereof; and kits comprising such compounds and salts.

  该规范通常涉及到式（I）的化合物及其药用盐，其中R1具有本文中定义的含义。该规范还涉及使用式（I）的化合物及其盐来治疗或预防ATM介导的疾病，包括癌症。该规范进一步涉及含有取代的咪唑并呋喃并[4,5-c]喹啉-2-酮化合物及其药用盐的药物组合物；以及包含这些化合物和盐的试剂盒。
• [EN] 1,3-DIHYDROIMIDAZO[4,5-C]CINNOLIN-2-ONE COMPOUNDS AND THEIR USE IN TREATING CANCER<br/>[FR] COMPOSÉS 1,3-DIHYDROIMIDAZO[4,5-C]CINNOLIN-2-ONE ET LEUR UTILISATION DANS LE TRAITEMENT DU CANCER
  申请人：ASTRAZENECA AB

  公开号：WO2019057757A1

  公开（公告）日：2019-03-28

  The specification generally relates to compounds of Formula (I) and pharmaceutically acceptable salts thereof, where R1-R4, A and X have the meanings defined herein. The specification also relates to the use of compounds of Formula (I) and salts thereof to treat or prevent ATM mediated disease, including cancer. The specification further relates to pharmaceutical compositions comprising substituted 1,3-dihydroimidazo[4,5-c]cinnolin-2-one compounds and pharmaceutically acceptable salts thereof; and kits comprising such compounds and salts.

  该规范通常涉及公式（I）的化合物及其药用可接受的盐，其中R1-R4、A和X的含义在此定义。该规范还涉及使用公式（I）的化合物及其盐来治疗或预防ATM介导的疾病，包括癌症。该规范还涉及包含取代的1,3-二氢咪唑并[4,5-c]茚啉-2-酮化合物及其药用可接受的盐的药物组合物；以及包含这些化合物和盐的试剂盒。