5-甲氧基吡啶-3-硼酸 | 850991-69-4

• 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 - 有机氧化合物
• 中文名称: 5-甲氧基吡啶-3-硼酸
• 中文别名: 5-甲氧吡啶-3-硼酸；3-甲氧基吡啶-5-硼酸；5-甲氧基砒啶-3-硼酸
• 英文名称: 5-methoxy-3-pyridinylboronic acid
• 英文别名: (5-methoxypyridin-3-yl)boronic acid；5-methoxypyridine-3-boronic acid；(5-methoxy-3-pyridyl)boronic acid
• CAS: 850991-69-4
• 化学式: C₆H₈BNO₃
• 分子量: 152.945
• InChiKey: ISDFOFZTZUILPE-UHFFFAOYSA-N

物化性质

• 沸点：
  356.2±52.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -1.23
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  62.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R37/38,R41
• 海关编码：
  2933399090
• 危险性防范说明：
  P264,P280,P302+P352+P332+P313+P362+P364,P305+P351+P338+P337+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: 5-Methoxypyridine-3-boronic acid
Synonyms: 5-Methoxypyridin-3-ylboronic acid; 5-methoxy-3-pyridineboronic acid; 3-methoxy-5-pyridineboronic
acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H318: Causes serious eye damage
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

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Section 3. Composition/information on ingredients.
5-Methoxypyridine-3-boronic acid
Ingredient name:
CAS number: 850991-69-4

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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
No data
Boiling point:
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C6H8BNO3
Molecular weight: 152.9

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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：

  5-甲氧基吡啶-3-硼酸 在 bis-triphenylphosphine-palladium(II) chloride 、 氢溴酸 作用下， 以 乙二醇二甲醚 、 水 为溶剂， 反应 2.25h， 生成 2-amino-3-(3,4-dichloro-5-(5-hydroxypyridin-3-yl)phenyl)-propanoic acid
  参考文献：
  名称：

  Studies on Aryl-Substituted Phenylalanines: Synthesis, Activity, and Different Binding Modes at AMPA Receptors

  摘要：

  A series of racemic aryl-substituted phenylalanines was synthesized and evaluated in vitro at recombinant rat GluA1-3, at GluK1-3, and at native AMPA receptors. The individual enantiomers of two target compounds, (RS)-2-amino-3-(3,4-dichloro-5-(5-hydroxypyridin-3-yl)phenyl)propanoic acid 37 and (RS)-2-amino-3-(3'-hydroxybiphenyl-3-yl)propanoic acid 38, were characterized. (S)-37 and (R)-38 were identified as the only biologically active isomers, both being antagonists at GluA2 receptors with K-b of 1.80 and 3.90 mu M, respectively. To address this difference in enantiopharmacology, not previously seen for amino acid-based AMPA receptor antagonists, X-ray crystal structures of both eutomers in complex with the GluA2 ligand binding domain were solved. The cocrystal structures of (S)-37 and (R)-38 showed similar interactions of the amino acid parts but unexpected and different orientations and interactions of the biaromatic parts of the ligands inside the binding site, with (R)-38 having a binding mode not previously identified for amino acid-based antagonists.

  DOI：

  10.1021/acs.jmedchem.5b01666
• 作为产物：
  描述：

  3-溴-5-甲氧基吡啶 在 正丁基锂 、 硼酸三异丙酯 、 盐酸 作用下， 以 四氢呋喃 、 正己烷 、 甲苯 、 水 为溶剂， 反应 2.67h， 以94%的产率得到5-甲氧基吡啶-3-硼酸
  参考文献：
  名称：

  [EN] AZABICYCYCLIC COMPOUNDS FOR RELIEVING PAIN AND TREATING CENTRAL NERVOUS SYSTEM DISORDERS
  [FR] COMPOSITIONS PHARMACEUTIQUES ET METHODES DESTINEES AU SOULAGEMENT DE LA DOULEUR ET AU TRAITEMENT DE TROUBLES DU SYSTEME NERVEUX CENTRAL

  摘要：

  公开号：

  WO2005037832A3

文献信息

• [EN] DIHYDROQUINOLIZINONES AS ANTIVIRALS<br/>[FR] DIHYDROQUINOLIZINONES À UTILISER EN TANT QU'ANTIVIRAUX
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2018154466A1

  公开（公告）日：2018-08-30

  Compounds, specifically hepatitis B virus and/or hepatitis D virus inhibitors, more specifically compounds that inhibit HBe antigen and HBs antigen in a subject, for the treatment of viral infections, and methods of preparing and using such compounds. Formula (I):

  化合物，具体来说是乙型肝炎病毒和/或丙型肝炎病毒抑制剂，更具体地说是抑制受试者体内HBe抗原和HBs抗原的化合物，用于治疗病毒感染，并且涉及制备和使用这类化合物的方法。化学式（I）:
• 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。
• [EN] BIARYLAMIDE INHIBITORS OF LEUKOTRIENE PRODUCTION<br/>[FR] INHIBITEURS BIARYLAMIDE DE PRODUCTION DE LEUKOTRIÈNES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012082817A1

  公开（公告）日：2012-06-21

  The present invention relates to compounds of formula (I): and pharmaceutically acceptable salts thereof, wherein A, B, C, R1a, R1b, R2, R3, R4a and R4b 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.

  本发明涉及式(I)的化合物及其药学上可接受的盐，其中A、B、C、R1a、R1b、R2、R3、R4a和R4b如本文所定义。该发明还涉及包含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疾病的方法，制备这些化合物的方法以及在这些过程中有用的中间体。
• [EN] FUNGICIDAL PYRIDAZINES<br/>[FR] PYRIDAZINES FONGICIDES
  申请人：DU PONT

  公开号：WO2010036553A1

  公开（公告）日：2010-04-01

  Disclosed are compounds of Formula 1, including all geometric and stereoisomers, N-oxides, and salts thereof, wherein R1, R2, R3, R4, X, Y and m are as defined in the disclosure. Also disclosed are compositions containing the compounds of Formula 1 and methods for controlling plant disease caused by a fungal pathogen comprising applying an effective amount of a compound or a composition of the invention.

  公开的是Formula 1的化合物，包括所有的几何和立体异构体、N-氧化物和盐，其中R1、R2、R3、R4、X、Y和m如披露中所定义。还公开了含有Formula 1化合物的组合物，以及用于控制由真菌病原体引起的植物疾病的方法，包括施用本发明的化合物或组合物的有效量。
• CYCLOALKANE-1,3-DIAMINE DERIVATIVE
  申请人：Daiichi Sankyo Company, Limited

  公开号：US20210269454A1

  公开（公告）日：2021-09-02

  The present invention provides a compound or a pharmaceutically acceptable salt thereof having an inhibitory action on the interaction between menin and an MLL protein. The compound represented by the formula (1) or a pharmaceutically acceptable salt thereof. wherein, in the formula (1), the dotted circle, R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , Ring Q 1 , W, m and n are each as defined in the description.

  本发明提供了一种具有对menin和MLL蛋白相互作用抑制作用的化合物或其药学上可接受的盐。该化合物由式（1）表示，或其药学上可接受的盐。 在式（1）中，虚线圈，R1，R2，R3，R4，R5，R6，R7，R8，环Q1，W，m和n的定义如描述中所述。