2-(哌啶-1-基)嘧啶-5-硼酸嚬哪醇酯 | 1015242-08-6

• 物质功能分类: 医药中间体 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2-(哌啶-1-基)嘧啶-5-硼酸嚬哪醇酯
• 中文别名: 2-(1-吡啶)-5-(4,4,5,5-四甲基-1,3,2-二氧硼戊环-2-基)-嘧啶
• 英文名称: 2-(piperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 英文别名: 2-(1-piperidinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine；2-piperidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• CAS: 1015242-08-6
• 化学式: C₁₅H₂₄BN₃O₂
• 分子量: 289.185
• InChiKey: PHVGYFSOPFMYPH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.77
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  47.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P264,P280,P302+P352,P337+P313,P305+P351+P338,P362+P364,P332+P313
• 危险性描述：
  H315,H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Piperidinopyrimidine-5-boronic acid pinacol ester
Synonyms: 2-(Piperidin-1-yl)pyrimidine-5-boronic acid pinacol ester

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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-Piperidinopyrimidine-5-boronic acid pinacol ester
CAS number: 1015242-08-6

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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: C15H24BN3O2
Molecular weight: 289.2

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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-(哌啶-1-基)嘧啶-5-硼酸嚬哪醇酯 、 tert-butyl {2-[(3-bromobenzyl)(methyl)amino]-2-oxoethyl}carbamate 在 四(三苯基膦)钯 sodium carbonate 、 盐酸 作用下， 以 水 、 N,N-二甲基甲酰胺 、 甲醇 、 乙酸乙酯 为溶剂， 反应 0.5h， 生成 N-methyl-N-{3-[2-(piperidin-1-yl)pyrimidin-5-yl]benzyl}glycinamide
  参考文献：
  名称：

  GLYCINE COMPOUND

  摘要：

  本发明提供了一种化合物，该化合物可用作药物组合物的活性成分，特别是用于预防和/或治疗与VAP-1相关的疾病的药物组合物。 本发明的解决方案是，本发明者对具有VAP-1抑制活性的化合物进行了深入研究，结果发现本发明的化合物或其盐表现出优异的VAP-1抑制活性，并且对于预防和/或治疗与VAP-1相关的疾病，特别是糖尿病肾病或糖尿病黄斑水肿，具有用处，从而完成了本发明。本发明还涉及一种药物组合物，特别是用于预防和/或治疗与VAP-1相关的疾病的药物组合物，其包括本发明的化合物或其盐以及赋形剂。

  公开号：

  US20120184520A1
• 作为产物：
  描述：

  (二甲基苯硅烷基)硼酸频那醇酯 、 5-溴-2-(哌啶-1-基)嘧啶 在 potassium methanolate 作用下， 以 乙二醇二甲醚 为溶剂， 反应 1.17h， 以71%的产率得到2-(哌啶-1-基)嘧啶-5-硼酸嚬哪醇酯
  参考文献：
  名称：

  Boryl substitution of functionalized aryl-, heteroaryl- and alkenyl halides with silylborane and an alkoxy base: expanded scope and mechanistic studies

  摘要：

  已经开发出一种无过渡金属的方法，利用硅烷硼烷/烷氧基试剂对官能化芳基、杂环芳基和烯基卤化物进行硼取代。(Z)-烯基卤化物的硼化以立体保留的方式进行。

  DOI：

  10.1039/c5sc00384a

文献信息

• Glycine compound
  申请人：Yoshihara Kousei

  公开号：US08802679B2

  公开（公告）日：2014-08-12

  Compounds of formula (I) defined herein exhibit VAP-1 inhibitory activity, and as a result, are useful for preventing and/or treating VAP-1-related diseases, in particular, diabetic nephropathy or diabetic macular edema, thereby completing the present invention.

  本文所定义的化合物(I)的公式，表现出VAP-1抑制活性，因此可用于预防和/或治疗VAP-1相关疾病，特别是糖尿病肾病或糖尿病黄斑水肿，从而完成了本发明。
• BIOLOGICALLY ACTIVE COMPOUNDS AND METHODS THEREOF
  申请人：SUZHOU KEEN THERAPEUTICS CO., LTD.

  公开号：WO2023241620A1

  公开（公告）日：2023-12-21

  Provided are compounds, compositions, methods, use for preventing or treating various conditions, disorders or diseases. In some embodiments, a condition, disorder or disease is cancer.

  本文提供了用于预防或治疗各种病症、紊乱或疾病的化合物、组合物、方法和用途。在某些实施方案中，病症、紊乱或疾病是癌症。
• Incorporating Synthetic Accessibility in Drug Design: Predicting Reaction Yields of Suzuki Cross-Couplings by Leveraging AbbVie’s 15-Year Parallel Library Data Set
  作者：Priyanka Raghavan、Alexander J. Rago、Pritha Verma、Majdi M. Hassan、Gashaw M. Goshu、Amanda W. Dombrowski、Abhishek Pandey、Connor W. Coley、Ying Wang

  DOI：10.1021/jacs.4c00098

  日期：2024.6.5

  we demonstrate the application of this approach to suggest structurally and electronically similar building blocks to replace those predicted or observed to be unsuccessful prior to or after synthesis, respectively. The yield prediction model was used to select similar monomers predicted to have higher yields, resulting in greater synthesis efficiency of relevant drug-like molecules.

  尽管越来越多地使用计算工具来补充药物化学家在药物设计方面的专业知识和直觉，但预测药物化学工作中的合成产量仍然是一个尚未解决的挑战。现有的设计工作流程可以从反应产率预测中受益匪浅，因为可以减少贵重材料的浪费，并且可以提供更多数量的相关化合物来推进设计、制造、测试、分析 (DMTA) 周期。在这项工作中，我们详细介绍了艾伯维药物化学库数据集的评估，以构建机器学习模型来预测铃木偶联反应的产率。密度泛函理论 (DFT) 衍生的特征和摩根指纹的结合被认为比单热编码基线模型表现更好，提供了令人鼓舞的结果。总体而言，我们观察到 15 年回顾性图书馆数据集中对未见过的反应物结构的适度概括。此外，我们将模型做出的预测与药物化学家做出的预测进行比较，发现该模型通常可以更准确地预测反应成功和反应产率。最后，我们演示了这种方法的应用，以建议结构和电子上相似的构建块，以分别替换那些在合成之前或之后预测或观察到不成功