2-(4-Boc-哌嗪-1-基)-4-甲基吡啶-5-硼酸频那醇酯 | 1073355-13-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 中文名称: 2-(4-Boc-哌嗪-1-基)-4-甲基吡啶-5-硼酸频那醇酯
• 中文别名: 2-(4-Boc-哌嗪-1-基)-4-甲基吡啶-5-硼酸频哪醇酯
• 英文名称: tert-butyl 4-(4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate
• 英文别名: tert-butyl 4-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine-1-carboxylate
• CAS: 1073355-13-1
• 化学式: C₂₁H₃₄BN₃O₄
• 分子量: 403.33
• InChiKey: CQYHKQXSKLVNHE-UHFFFAOYSA-N

物化性质

• 沸点：
  541.5±50.0 °C(Predicted)
• 密度：
  1.12±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.75
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  64.1
• 氢给体数：
  0
• 氢受体数：
  6

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-(4-Boc-piperazin-1-yl)-4-methylpyridine-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-(4-Boc-piperazin-1-yl)-4-methylpyridine-5-boronic acid pinacol ester
CAS number: 1073355-13-1

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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: C21H34BN3O4
Molecular weight: 403.3

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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-(4-Boc-哌嗪-1-基)-4-甲基吡啶-5-硼酸频那醇酯 在 四(三苯基膦)钯 、 sodium carbonate 、 N,N-二异丙基乙胺 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 3.0h， 生成 1-(1-{5-chloro-2-[2-(4-isobutylpiperazin-1-yl)pyrimidin-5-yl]phenyl}piperidin-3-yl)-5-(difluoromethyl)-1H-pyrazole-4-carboxylic acid hydrochloride
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRAZOLO PIPERIDINE CARBOXYLIC ACIDS
  [FR] ACIDES PYRAZOLO PIPÉRIDINE CARBOXYLIQUES SUBSTITUÉS

  摘要：

  本发明涉及取代的吡唑啉哌啶羧酸及其盐的制备方法，以及它们用于制备治疗和/或预防疾病的药物，特别是心血管和心脏疾病，优选为收缩功能减弱和保留的心衰（HFrEF，HFmrEF和HFpEF），高血压（HTN），周围动脉疾病（PAD，PAOD），心肾和肾脏疾病，优选为慢性和糖尿病肾病（CKD和DKD），心肺和肺部疾病，优选为肺动脉高压（PH），以及其他疾病，优选为神经退行性疾病和不同形式的痴呆症，纤维性疾病，系统性硬化症（SSc），镰状细胞病（SCD），创面愈合障碍，如糖尿病足溃疡（DFU）。

  公开号：

  WO2022122913A1
• 作为产物：
  描述：

  2,5-二溴-3-甲基吡啶 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium acetate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 sodium t-butanolate 作用下， 以 1,4-二氧六环 、 甲苯 为溶剂， 反应 3.0h， 生成 2-(4-Boc-哌嗪-1-基)-4-甲基吡啶-5-硼酸频那醇酯
  参考文献：
  名称：

  [EN] INHIBITORS OF RENAL OUTER MEDULLARY POTASSIUM CHANNEL
  [FR] INHIBITEURS DU CANAL POTASSIQUE MÉDULLAIRE EXTERNE RÉNAL

  摘要：

  公开的是Formula I的化合物及其药学上可接受的盐，这些化合物是ROMK (Kir1.1)通道的抑制剂。这些化合物可用作利尿剂和/或钠利尿剂，并用于治疗和预防包括高血压、心力衰竭和慢性肾脏疾病在内的心血管疾病以及与过多盐分和水分潴留有关的疾病。

  公开号：

  WO2016127358A1

文献信息

• SUBSTITUTED PHENYLALANINE DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160280699A1

  公开（公告）日：2016-09-29

  The invention relates to substituted phenylalanine derivatives and to processes for preparation thereof, and to the use thereof for production of medicaments for treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and/or severe perioperative blood loss.

  该发明涉及取代苯丙氨酸衍生物及其制备方法，以及其用于生产治疗和/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。
• AZACARBOLINE DERIVATIVES, PREPARATION METHOD THEREOF AND THERAPEUTIC USE OF SAME
  申请人：Arendt Christopher

  公开号：US20110178053A1

  公开（公告）日：2011-07-21

  The invention relates to novel azacarbonlines having formula (I), wherein: R3, R4 represent independently H; hal; CF 3 ; substituted oxy, optionally substituted alkoxy; optionally substituted amino; substituted carbonyl; optionally substituted carboxyl; optionally substituted amide; sulphur, such as optionally substituted sulphones, sulphoxides or sulphides; linear, branched or cyclic C 1 -C 10 alkyl optionally comprising an optionally substituted heteroatom; optionally substituted linear, branched or cyclic C 2 -C 7 alkenyl; optionally substituted linear or branched C 2 -C 6 alkynyl; optionally substituted aryl or heteroaryl; of which may be optionally substituted; in the form of a base or an acid addition salt. The invention also relates to the use of same in therapeutics for the treatment of cancer and to synthesis methods.

  本发明涉及具有式（I）的新型氮杂碳骨架化合物，其中：R3，R4独立地表示H；卤素；CF3；取代的氧，可选取代的烷氧基；可选取代的氨基；取代的羰基；可选取代的羧基；可选取代的酰胺基；硫，例如可选取代的磺酰基，亚磺酰基或硫化物；线性，支链或环状的C1-C10烷基，可包含可选取代的杂原子；可选取代的线性，支链或环状C2-C7烯基；可选取代的线性或支链C2-C6炔基；可选取代的芳基或杂环芳基；其中可能是可选取代的；以碱或酸加合盐的形式存在。本发明还涉及将其用于治疗癌症的治疗学和合成方法。
• WO2020131674A5
  申请人：——

  公开号：WO2020131674A5

  公开（公告）日：2022-12-20
• [EN] MK2 DEGRADERS AND USES THEREOF<br/>[FR] AGENTS DE DÉGRADATION DE MK2 ET LEURS UTILISATIONS
  申请人：[en]KYMERA THERAPEUTICS, INC.

  公开号：WO2023278759A1

  公开（公告）日：2023-01-05

  The present invention provides compounds, compositions thereof, and methods of using the same.
• [EN] PYRAZOLO[3,4-B]PYRIDINE COMPOUNDS FOR THE TREATMENT OF AUTOIMMUNE DISEASE<br/>[FR] COMPOSÉS DE PYRAZOLO[3,4-B]PYRIDINE POUR LE TRAITEMENT D'UNE MALADIE AUTO-IMMUNE
  申请人：[en]F. HOFFMANN-LA ROCHE AG

  公开号：WO2023046806A1

  公开（公告）日：2023-03-30

  The present invention relates to compounds of formula (I), (I), wherein R1to R3, A, M, W and Q are as described herein, and their pharmaceutically acceptable salt thereof, and compositions including the compounds and methods of using the compounds.