2-甲氧基嘧啶-5-硼酸频哪醇酯 | 1052686-60-8

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-甲氧基嘧啶-5-硼酸频哪醇酯
• 中文别名: 2-甲氧基-5-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)嘧啶；2-甲氧基-5-嘧啶硼酸频哪酯
• 英文名称: 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• 英文别名: 2-methoxypyrimidine-5-boronic acid pinacol ester
• CAS: 1052686-60-8
• 化学式: C₁₁H₁₇BN₂O₃
• mdl: MFCD13182190
• 分子量: 236.079
• InChiKey: NPIOFBGJGBMTRC-UHFFFAOYSA-N

物化性质

• 沸点：
  354.3±34.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.19
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.636
• 拓扑面积：
  53.5
• 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：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Methoxypyrimidin-5-ylboronic 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-Methoxypyrimidin-5-ylboronic acid pinacol ester
CAS number: 1052686-60-8

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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: C11H17BN2O3
Molecular weight: 236.1

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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

反应信息

• 作为反应物：
  描述：

  6-溴-3-碘咪唑并[1,2-A]吡啶 、 2-甲氧基嘧啶-5-硼酸频哪醇酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 以65%的产率得到6-bromo-3-(2-methoxypyrimidin-5-yl)imidazo[1,2-a]pyridine
  参考文献：
  名称：

  [EN] PHOSPHOTIDYLINOSITOL 3-KINASE INHIBITORS
  [FR] INHIBITEURS DE PHOSPHOTIDYLINOSITOL 3-KINASES

  摘要：

  这份披露涉及磷脂酰肌醇3-激酶（PI3Ks）抑制剂，如N-(5-(咪唑并[1,2-a]吡啶-6-基)吡啶-3-基)磺胺衍生物及其相关用途。在某些实施方式中，该披露涉及治疗PI3K相关疾病或症状的方法，包括向需要的受试者施用本文披露的化合物的有效量。在某些实施方式中，受试者可能处于患癌症或血液恶性肿瘤的风险中，表现出症状，正在遭受痛苦，或已被诊断出患有这些疾病。

  公开号：

  WO2017197151A1
• 作为产物：
  描述：

  联硼酸频那醇酯 、 5-溴-2-甲氧基嘧啶 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium acetate 作用下， 以 1,4-二氧六环 、 乙二醇二甲醚 为溶剂， 反应 0.25h， 以90%的产率得到2-甲氧基嘧啶-5-硼酸频哪醇酯
  参考文献：
  名称：

  [EN] PHOSPHOTIDYLINOSITOL 3-KINASE INHIBITORS
  [FR] INHIBITEURS DE PHOSPHOTIDYLINOSITOL 3-KINASES

  摘要：

  这份披露涉及磷脂酰肌醇3-激酶（PI3Ks）抑制剂，如N-(5-(咪唑并[1,2-a]吡啶-6-基)吡啶-3-基)磺胺衍生物及其相关用途。在某些实施方式中，该披露涉及治疗PI3K相关疾病或症状的方法，包括向需要的受试者施用本文披露的化合物的有效量。在某些实施方式中，受试者可能处于患癌症或血液恶性肿瘤的风险中，表现出症状，正在遭受痛苦，或已被诊断出患有这些疾病。

  公开号：

  WO2017197151A1

文献信息

• Novel Dual-Targeting Benzimidazole Urea Inhibitors of DNA Gyrase and Topoisomerase IV Possessing Potent Antibacterial Activity: Intelligent Design and Evolution through the Judicious Use of Structure-Guided Design and Stucture−Activity Relationships
  作者：Paul S. Charifson、Anne-Laure Grillot、Trudy H. Grossman、Jonathan D. Parsons、Michael Badia、Steve Bellon、David D. Deininger、Joseph E. Drumm、Christian H. Gross、Arnaud LeTiran、Yusheng Liao、Nagraj Mani、David P. Nicolau、Emanuele Perola、Steven Ronkin、Dean Shannon、Lora L. Swenson、Qing Tang、Pamela R. Tessier、Ski-Kai Tian、Martin Trudeau、Tiansheng Wang、Yunyi Wei、Hong Zhang、Dean Stamos

  DOI：10.1021/jm800318d

  日期：2008.9.11

  hospital- and community-acquired infections. The discovery and optimization of this novel class of antibacterials by the use of structure-guided design, modeling, and structure-activity relationships are described. Data are presented for enzyme inhibition, antibacterial activity, and in vivo efficacy by oral and intravenous administration in two rodent infection models.

  为了克服影响所有目前使用的抗生素种类的细菌耐药性问题，发现具有新颖作用机制的新型抗菌剂是必要的。细菌DNA促旋酶和拓扑异构酶IV是氟喹诺酮类抗生素的特征明确的临床验证靶标，它们通过抑制催化亚基发挥其抗菌活性。通过与它们的ATP位点相互作用来抑制这些靶标在临床上不太成功。提出了一种新型的低分子量，与ATP位点结合的回旋酶和拓扑异构酶IV合成抑制剂的发现和表征。苯并咪唑脲是两种酶的双重靶向抑制剂，并且对引起医院和社区获得性感染的各种相关病原体具有有效的抗菌活性。描述了通过使用结构指导的设计，建模和结构-活性关系来发现和优化这种新型抗菌剂。提供了在两种啮齿动物感染模型中通过口服和静脉内给药的酶抑制，抗菌活性和体内功效的数据。
• Pyrrole inhibitors of S-nitrosoglutathione reductase as therapeutic agents
  申请人：N30 Pharmaceuticals, Inc.

  公开号：US09138427B2

  公开（公告）日：2015-09-22

  The present invention is directed to inhibitors of S-nitrosoglutathione reductase (GSNOR), pharmaceutical compositions comprising such GSNOR inhibitors, and methods of making and using the same.

  本发明涉及S-亚硝基谷胱甘肽还原酶（GSNOR）的抑制剂，包括这种GSNOR抑制剂的药物组合物，以及制备和使用这些药物的方法。
• [EN] ARYL, HETEROARY, AND HETEROCYCLIC PHARMACEUTICAL COMPOUNDS FOR TREATMENT OF MEDICAL DISORDERS<br/>[FR] COMPOSÉS PHARMACEUTIQUES ARYLE, HÉTÉROARYLES ET HÉTÉROCYCLIQUES POUR LE TRAITEMENT DE TROUBLES MÉDICAUX
  申请人：ACHILLION PHARMACEUTICALS INC

  公开号：WO2018160889A1

  公开（公告）日：2018-09-07

  Complement Factor D inhibitors, pharmaceutical compositions, and uses thereof, as well as processes for their manufacture are provided. The compounds provided include Formula I, Formula II, Formula III, Formula IV, and Formula V, or a pharmaceutically acceptable salt, prodrug, isotopic analog, N-oxide, or isolated isomer thereof, optionally in a pharmaceutically acceptable composition. The inhibitors described herein target Factor D and inhibit or regulate the complement cascade.

  提供了抑制补体因子D的抑制剂、药物组合物及其用途，以及它们的制备方法。所提供的化合物包括公式I、公式II、公式III、公式IV和公式V，或其药学上可接受的盐、前药、同位素类似物、N-氧化物或其分离异构体，可选地在药学上可接受的组合物中。本文描述的抑制剂针对因子D并抑制或调节补体级联反应。
• SUBSTITUTED PIPERIDINES AS SODIUM CHANNEL BLOCKERS
  申请人：Purdue Pharma L.P.

  公开号：US20150057300A1

  公开（公告）日：2015-02-26

  The present disclosure provides substituted piperidines or pyrrolidines having Formula IA: and the pharmaceutically acceptable salts and solvates thereof, wherein R 1 , R 2a , R 2b , R 6 , A, X, m and n are defined as set forth in the specification. In certain embodiments, Compounds of the present disclosure are useful for treating pain. The present disclosure is also directed to the use of Compounds of the present disclosure to treat a disorder responsive to blockade of one or more sodium channels.

  本公开提供具有公式IA的取代哌啶或吡咯烷： 及其药用可接受的盐和溶剂化物，其中R1，R2a，R2b，R6，A，X，m和n按说明书定义。在某些实施方式中，本公开的化合物可用于治疗疼痛。本公开还涉及使用本公开的化合物来治疗对阻断一个或多个钠通道有反应的疾病。
• [EN] PHOSPHOTIDYLINOSITOL 3-KINASE INHIBITORS<br/>[FR] INHIBITEURS DE PHOSPHOTIDYLINOSITOL 3-KINASES
  申请人：UNIV EMORY

  公开号：WO2017197151A1

  公开（公告）日：2017-11-16

  This disclosure relates to phosphoinositide 3-kinases (PI3Ks) inhibitors such as N-(5-(imidazo[1,2-a]pyridin-6-yl)pyridin-3-yl)sulfonamide derivatives and uses related thereto. In certain embodiments, the disclosure relates to methods of treating PI3K associated diseases or conditions comprising administering an effective amount of a compound disclosed herein to a subject in need thereof. In certain embodiments, the subject is at risk of, exhibiting symptoms of, suffering from, or diagnosed with cancer or a hematological malignancy.

  这份披露涉及磷脂酰肌醇3-激酶（PI3Ks）抑制剂，如N-(5-(咪唑并[1,2-a]吡啶-6-基)吡啶-3-基)磺胺衍生物及其相关用途。在某些实施方式中，该披露涉及治疗PI3K相关疾病或症状的方法，包括向需要的受试者施用本文披露的化合物的有效量。在某些实施方式中，受试者可能处于患癌症或血液恶性肿瘤的风险中，表现出症状，正在遭受痛苦，或已被诊断出患有这些疾病。