(1,3-二甲基-1H-吡唑-5-基)-硼酸 | 847818-68-2

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: (1,3-二甲基-1H-吡唑-5-基)-硼酸
• 中文别名: 硼酸(1,3-二甲基-1H-吡唑-5-基)-
• 英文名称: (1,3-dimethyl-1H-pyrazol-5-yl)boronic acid
• 英文别名: 2,5-dimethylpyrazol-3-ylboronic acid；1,3-Dimethylpyrazole-5-boronic acid；(2,5-dimethylpyrazol-3-yl)boronic acid
• CAS: 847818-68-2
• 化学式: C₅H₉BN₂O₂
• mdl: MFCD12407383
• 分子量: 139.95
• InChiKey: RAAWPADCPXAWSK-UHFFFAOYSA-N

物化性质

• 沸点：
  330.4±44.0 °C(Predicted)
• 密度：
  1.18±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.03
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  58.3
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 1,3-Dimethylpyrazole-5-boronic acid
Synonyms: 1,3-Dimethyl-1H-pyrazol-5-ylboronic acid

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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: 1,3-Dimethylpyrazole-5-boronic acid
CAS number: 847818-68-2

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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: C5H9BN2O2
Molecular weight: 139.9

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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：

  (1,3-二甲基-1H-吡唑-5-基)-硼酸 以 1,4-二氧六环 为溶剂， 生成 4-(2,5-Dimethyl-2H-pyrazol-3-yl)-2-(2-quinolin-2-yl-ethyl)-2,3-dihydro-isoindol-1-one
  参考文献：
  名称：

  NOVEL INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A

  摘要：

  本发明涉及新型的氨基甲酸酰胺化合物、含有它们的药物组合物及其在治疗中的应用。这些化合物具有宝贵的治疗特性，特别适用于治疗或控制神经疾病和精神疾病，用于改善与这些疾病相关的症状，并用于降低这些疾病的风险。

  公开号：

  US20130005705A1
• 作为产物：
  描述：

  3-甲基吡唑 、 硫酸二甲酯 以3.9 g的产率得到(1,3-二甲基-1H-吡唑-5-基)-硼酸
  参考文献：
  名称：

  1-烷基-1 H-吡唑-5-基和1烷基-1 H-吡唑-4-基硼酸频哪醇酯的合成

  摘要：

  从1 H-吡唑开始，合成并表征了多种1-烷基-1 H-吡唑-4-基和1-烷基-1 H-吡唑-5-基硼酸及其频哪醇酯。所述方法中的关键步骤是吡唑环的区域选择性锂化。合成的松果酸酯在长期保存下是稳定的，可以用作有机合成中的方便试剂。

  DOI：

  10.1002/jhet.5570410612

文献信息

• TRIAZOLOPYRIMIDINE COMPOUNDS AND USES THEREOF
  申请人：CHAN Ho Man

  公开号：US20160176882A1

  公开（公告）日：2016-06-23

  A compound of Formula (I), or a pharmaceutically acceptable salt thereof, is provided that has been shown to be useful for treating a PRC2-mediated disease or disorder: wherein R 1 , R 2 , R 3 , R 4 , R 5 , and n are as defined herein.

  提供了一种由化合物（I）或其药学上可接受的盐组成的药物，已被证明对治疗PRC2介导的疾病或紊乱有用：其中R1、R2、R3、R4、R5和n的定义如本文所述。
• 2-吡啶取代脲结构小分子化合物及其合成和应用
  申请人：中国科学院上海药物研究所

  公开号：CN110818683B

  公开（公告）日：2023-04-14

  本发明涉及2‑吡啶取代脲结构小分子化合物及其合成和应用。具体地，本发明公开了式(I)所述的化合物，其对映异构体、非对映异构体、外消旋体或其混合物，或其药学上可接受的盐、水合物及溶剂合物及其制备方法和在制备ASK1小分子抑制剂，或预防和/或治疗与ASK1相关疾病，尤其是肝脏疾病、肺部疾病、心血管疾病、肾脏疾病和代谢性疾病的药物中的用途。
• [EN] IMIDAZO[1,2-A]PYRIDINE DERIVATIVES FOR USE AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] IMIDAZO [1,2-A] PYRIDINE SUBSTITUÉS POUR UNE UTILISATION EN TANT QU'INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2016033009A1

  公开（公告）日：2016-03-03

  The disclosure generally relates to compounds of formula I, including compositions and methods for treating human immunodeficiency virus (HIV) infection. The disclosure provides novel inhibitors of HIV, pharmaceutical compositions containing such compounds, and methods for using these compounds in the treatment of HIV infection.

  该公开涉及公式I的化合物，包括用于治疗人类免疫缺陷病毒（HIV）感染的组合物和方法。该公开提供了HIV的新型抑制剂，含有这些化合物的药物组合物，以及使用这些化合物治疗HIV感染的方法。
• Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization
  作者：Kevin B. Teuscher、Kenneth M. Meyers、Qiangqiang Wei、Jonathan J. Mills、Jianhua Tian、Joseph Alvarado、Jiqing Sai、Mayme Van Meveren、Taylor M. South、Tyson A. Rietz、Bin Zhao、William J. Moore、Gordon M. Stott、William P. Tansey、Taekyu Lee、Stephen W. Fesik

  DOI：10.1021/acs.jmedchem.2c00195

  日期：2022.4.28

  WD repeat domain 5 (WDR5) is a nuclear scaffolding protein that forms many biologically important multiprotein complexes. The WIN site of WDR5 represents a promising pharmacological target in a variety of human cancers. Here, we describe the optimization of our initial WDR5 WIN-site inhibitor using a structure-guided pharmacophore-based convergent strategy to improve its druglike properties and pharmacokinetic

  WD 重复结构域 5 (WDR5) 是一种核支架蛋白，可形成许多生物学上重要的多蛋白复合物。 WDR5 的 WIN 位点代表了多种人类癌症中有希望的药理学靶点。在这里，我们描述了使用基于结构引导的药效基团的收敛策略来优化我们的初始 WDR5 WIN 位点抑制剂，以改善其药物特性和药代动力学特征。先前先导化合物的核心保持不变，同时将三个药效基团单元的 SAR 重点工作结合起来，产生新的体内先导化合物系列。重要的是，这一系列新化合物具有皮摩尔结合亲和力、改善的细胞抗增殖活性和选择性以及增加的动力学水溶性。它们还表现出理想的口服药代动力学特征，具有可控的静脉内清除率和高口服生物利用度。因此，这些新的先导化合物是研究 WDR5 抑制作用的有用探针。
• Naphthyridin derivatives
  申请人：Jaeschke Georg

  公开号：US20070078155A1

  公开（公告）日：2007-04-05

  The present invention relates to heterocyclic derivatives of formula I wherein R 1 , R 2 and R 3 are as defined in the description and claims, which compounds are metabotropic glutamate receptor 5 antagonists.

  本发明涉及公式I的杂环衍生物，其中R1、R2和R3如描述和要求中所定义，这些化合物是代谢型谷氨酸受体5拮抗剂。