5-甲酰基吡啶-3-硼酸酯 | 848093-29-8

• 物质功能分类: 医药中间体 - 杂环化合物 - 吡啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 中文名称: 5-甲酰基吡啶-3-硼酸酯
• 中文别名: 5-甲酰基吡啶-3-硼酸嚬哪醇酯；5-甲酰基吡啶-3-硼酸频哪醇酯
• 英文名称: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinaldehyde
• 英文别名: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
• CAS: 848093-29-8
• 化学式: C₁₂H₁₆BNO₃
• 分子量: 233.075
• InChiKey: WVIMCYHOZKNOCS-UHFFFAOYSA-N

物化性质

• 沸点：
  365.1±27.0 °C(Predicted)
• 密度：
  1.10

计算性质

• 辛醇/水分配系数(LogP)：
  1.19
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  48.4
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
5-Formylpyridine-3-boronic acid pinacol ester
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
5-Formylpyridine-3-boronic acid pinacol ester
Ingredient name:
CAS number: 848093-29-8

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H16BNO3
Molecular weight: 233.1

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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：

  5-甲酰基吡啶-3-硼酸酯 在 bis-triphenylphosphine-palladium(II) chloride titanium(IV) isopropylate 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 、 甲苯 为溶剂， 反应 4.5h， 生成 N-((5-(4-cyano-2-methoxyphenyl)pyridin-3-yl)(cyclopropyl)methyl)ethanesulfonamide
  参考文献：
  名称：

  [EN] ARYL PYRIDINE AS ALDOSTERONE SYNTHASE INHIBITORS
  [FR] ARYLPYRIDINE EN TANT QU'INHIBITEURS DE L'ALDOSTÉRONE SYNTHASE

  摘要：

  本发明提供了一种式（I）的化合物；一种用于制造本发明化合物的方法，以及其治疗用途。本发明还提供了一种药理活性剂的组合和药物组成。

  公开号：

  WO2010130796A1

文献信息

• Trisubstituted Pyrimidines as Efficacious and Fast-Acting Antimalarials
  作者：Neil R. Norcross、Beatriz Baragaña、Caroline Wilson、Irene Hallyburton、Maria Osuna-Cabello、Suzanne Norval、Jennifer Riley、Laste Stojanovski、Frederick R. C. Simeons、Achim Porzelle、Raffaella Grimaldi、Sergio Wittlin、Sandra Duffy、Vicky M. Avery、Stephan Meister、Laura Sanz、Belén Jiménez-Díaz、Iñigo Angulo-Barturen、Santiago Ferrer、María Santos Martínez、Francisco Javier Gamo、Julie A. Frearson、David W. Gray、Alan H. Fairlamb、Elizabeth A. Winzeler、David Waterson、Simon F. Campbell、Paul Willis、Kevin D. Read、Ian H. Gilbert

  DOI：10.1021/acs.jmedchem.6b00028

  日期：2016.7.14

  dosed orally. Unfortunately, the compound is a potent inhibitor of cytochrome P450 enzymes, probably due to a 4-pyridyl substituent. Nevertheless, this is a lead molecule with a potentially useful antimalarial profile, which could either be further optimized or be used for target hunting.

  在本文中，我们描述了基于三取代嘧啶支架的恶性疟原虫表型命中的优化。这导致在疟疾的伯氏疟原虫小鼠模型中具有良好药代动力学和口服活性的化合物。在疟疾的伯氏疟原虫小鼠模型中，当每天口服30 mg / kg连续4天时，最有希望的化合物（13）表现出96％的寄生虫病降低。它也证明了在口服SCID小鼠模型中，ED90为11.7 mg / kg时，恶性疟原虫红细胞阶段的清除率较快。不幸的是，该化合物可能是4-吡啶基取代基，是细胞色素P450酶的有效抑制剂。然而，这是具有潜在有用的抗疟谱的先导分子，可以进一步优化或用于靶标狩猎。
• ALDOSTERONE SYNTHASE INHIBITORS
  申请人：BALESTRA Michael

  公开号：US20140323468A1

  公开（公告）日：2014-10-30

  The present invention relates to compounds of formula (I): and pharmaceutically acceptable salts thereof, wherein R 1 , R 2 . R 3 , R 4 , R 5 , R 6 , R 7 , W, Y, m and n are as defined herein. The invention also relates to pharmaceutical compositions comprising these compounds, methods of using these compounds in the treatment of various diseases and disorders, processes for preparing these compounds and intermediates useful in these processes.

  本发明涉及以下式（I）的化合物及其药学上可接受的盐，其中R1、R2、R3、R4、R5、R6、R7、W、Y、m和n如本文所定义。该发明还涉及包括这些化合物的药物组合物，使用这些化合物治疗各种疾病和紊乱的方法，制备这些化合物的方法以及在这些过程中有用的中间体。
• 6-(6-MEMBERED HETEROARYL & ARYL)ISOQUINOLIN-3-YL CARBOXAMIDES AND PREPARATION AND USE THEREOF
  申请人：Samumed, LLC

  公开号：US20190125740A1

  公开（公告）日：2019-05-02

  Isoquinoline compounds for treating various diseases and pathologies are disclosed. More particularly, the present disclosure concerns the use of an isoquinoline compound or analogs thereof, in the treatment of disorders characterized by the activation of Wnt pathway signaling (e.g., cancer, abnormal cellular proliferation, angiogenesis, Alzheimer's disease, lung disease, inflammation, auto-immune diseases and osteoarthritis), the modulation of cellular events mediated by Wnt pathway signaling, as well as neurological conditions/disorders/diseases linked to overexpression of DYRK1A.

  揭示了用于治疗各种疾病和病理的异喹啉化合物。更具体地，本公开涉及使用异喹啉化合物或其类似物治疗由Wnt途径信号激活所特征的疾病（例如癌症、异常细胞增殖、血管生成、阿尔茨海默病、肺部疾病、炎症、自身免疫疾病和骨关节炎），调节由Wnt途径信号介导的细胞事件，以及与DYRK1A过表达相关的神经状况/疾病/疾病。
• [EN] ISOINDOLONE COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR POTENTIATORS<br/>[FR] COMPOSES A BASE D'ISOINDOLONE ET LEUR UTILISATION COMME POTENTIALISATEURS DU RECEPTEUR METABOTROPIQUE DU GLUTAMATE
  申请人：ASTRAZENECA AB

  公开号：WO2006020879A1

  公开（公告）日：2006-02-23

  The present invention is directed to compounds of formula (I), wherein R1 is a ring and n is a number from 1 to 8. The invention also relates to use of the compounds in therapy as metabotropic glutamate receptor modulators, particularly in neurological and psychiatric disorders.

  本发明涉及式(I)的化合物，其中R1是一个环，n是1到8之间的数字。该发明还涉及将这些化合物用于治疗作为代谢型谷氨酸受体调节剂，特别是在神经系统和精神疾病中的用途。
• [EN] QUINAZOLINES AS POTASSIUM ION CHANNEL INHIBITORS<br/>[FR] QUINAZOLINES COMME INHIBITEURS DES CANAUX IONIQUES POTASSIQUES
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2011028741A1

  公开（公告）日：2011-03-10

  A compound of formula (I) wherein A, X, Y, Z, R1 and R24 are described herein. The compounds are useful as inhibitors of potassium channel function and in the treatment and prevention of arrhythmia, IKur-associated disorders, and other disorders mediated by ion channel function.

  其中A、X、Y、Z、R1和R24如所述的(I)式化合物。这些化合物作为钾通道功能的抑制剂以及用于治疗和预防心律不齐、IKur相关疾病和其他由离子通道功能介导的疾病是有用的。