2-氯-6-甲基吡啶-3-硼酸 | 536693-95-5

• 物质功能分类: 医药中间体 - 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: 2-氯-6-甲基吡啶-3-硼酸
• 中文别名: 2-氯-6-甲基苯硼酸
• 英文名称: (2-chloro-6-methylpyridin-3-yl)boronic acid
• 英文别名: 2-Chloro-6-methylpyridine-3-boronic acid
• CAS: 536693-95-5
• 化学式: C₆H₇BClNO₂
• mdl: MFCD03411563
• 分子量: 171.391
• InChiKey: ANQOEORPINPUEB-UHFFFAOYSA-N

物化性质

• 沸点：
  338.7±52.0 °C(Predicted)
• 密度：
  1.34

计算性质

• 辛醇/水分配系数(LogP)：
  1.39
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  53.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2-Chloro-6-methylpyridine-3-boronic acid
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-Chloro-6-methylpyridine-3-boronic acid
CAS number: 536693-95-5

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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: C6H7BClNO2
Molecular weight: 171.4

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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, hydrogen chloride.

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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-氯-6-甲基吡啶-3-硼酸 、 2,4-二甲氧基-5-碘嘧啶 在 palladium diacetate 、 三苯基膦 sodium carbonate 作用下， 以 丙醇 为溶剂， 反应 3.0h， 生成 5-(2-chloro-6-methyl-pyridin-3-yl)-2,4-dimethoxy-pyrimidine
  参考文献：
  名称：

  WO2007/113232

  摘要：

  公开号：
• 作为产物：
  描述：

  水 、 硼酸三异丙酯 、 2-氯-3-溴-6-甲基吡啶 在 正丁基锂 、 盐酸 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 以38 %的产率得到2-氯-6-甲基吡啶-3-硼酸
  参考文献：
  名称：

  WO2024086634A1

  摘要：

  公开号：

文献信息

• Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase
  作者：Joseph T. Madak、Christine R. Cuthbertson、Yoshinari Miyata、Shuzo Tamura、Elyse M. Petrunak、Jeanne A. Stuckey、Yanyan Han、Miao He、Duxin Sun、Hollis D. Showalter、Nouri Neamati

  DOI：10.1021/acs.jmedchem.7b01862

  日期：2018.6.28

  We pursued a structure-guided approach toward the development of improved dihydroorotate dehydrogenase (DHODH) inhibitors with the goal of forming new interactions between DHODH and the brequinar class of inhibitors. Two potential residues, T63 and Y356, suitable for novel H-bonding interactions, were identified in the brequinar-binding pocket. Analogues were designed to maintain the essential pharmacophore

  我们追求一种结构导向的方法来开发改进的二氢乳清酸脱氢酶 (DHODH) 抑制剂，目标是在 DHODH 和 brequinar 类抑制剂之间形成新的相互作用。在 brequinar 结合口袋中鉴定了两个潜在的残基，T63 和 Y356，适用于新的 H 键相互作用。类似物旨在维持基本的药效团并通过战略性定位的氢键接受基团形成新的静电相互作用。这一努力导致发现了有效的基于喹啉的类似物41 (DHODH IC 50 = 9.71 ± 1.4 nM) 和43 (DHODH IC 50 = 26.2 ± 1.8 nM)。43之间的共晶结构DHODH 描述了一种新的水介导的与 T63 的氢键相互作用。额外的优化导致 1,7-萘啶46 (DHODH IC 50 = 28.3 ± 3.3 nM) 与 Y356 形成新的氢键。重要的是，化合物41具有显着的口服生物利用度 ( F = 56%) 和消除t 1/2
• [EN] GDF-8 INHIBITORS<br/>[FR] INHIBITEURS DU GDF 8
  申请人：RIGEL PHARMACEUTICALS INC

  公开号：WO2016133838A1

  公开（公告）日：2016-08-25

  Disclosed are 2,2'-bipyridyl compounds, as well as pharmaceutical compositions and methods of use thereof. One embodiment is a compound having the structure and pharmaceutically acceptable salts, prodrugs and N-oxides thereof (and solvates and hydrates thereof), wherein R1, Z and n are as described herein. In certain embodiments, a compound disclosed herein inhibits GDF8, and can be used to treat disease by blocking GDF8 signaling.

  本公开涉及2,2'-联吡啶化合物，以及其药物组合物和使用方法。 其中一种实施例是具有所述结构和药用可接受盐、前药和N-氧化物（以及其溶剂和水合物）的化合物，其中R1、Z和n如本文所述。 在某些实施例中，本文所披露的化合物抑制GDF8，并可用于通过阻断GDF8信号来治疗疾病。
• Compounds and Uses Thereof - 848
  申请人：Chang Hui-Fang

  公开号：US20080318943A1

  公开（公告）日：2008-12-25

  This invention relates to novel compounds having the structural formula I below: and their pharmaceutically acceptable salts, tautomers or in vivo-hydrolysable precursors, compositions and methods of use thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are defined in the specification. These novel compounds provide a treatment or prophylaxis of anxiety disorders, schizophrenia, cognitive disorders, and/or mood disorders.

  本发明涉及具有以下结构式I的新化合物及其药学上可接受的盐、互变异构体或体内水解前体、组合物和使用方法，其中R1、R2、R3、R4、R5和R6在说明书中有定义。这些新化合物可用于治疗或预防焦虑症、精神分裂症、认知障碍和/或情绪障碍。
• Azabicyclo[3.1.0]hex-3-yl}alkyl)pyrimidinedione
  申请人：Bertani Barbara

  公开号：US20070249642A1

  公开（公告）日：2007-10-25

  The present invention relates to novel compounds of formula (I)′ or a salt thereof: wherein G is selected from a group consisting of: phenyl, a 5- or 6-membered monocyclic heteroaryl group, or a 8- to 11-membered heteroaryl bicyclic group; A is a group P1 or a group P2 wherein P1 is and the other groups are define in herein.

  本发明涉及式（I）'的新化合物或其盐：其中G从以下群组中选择：苯基，5-或6-成员单环杂芳基团，或8-至11-成员杂芳双环基团；A是P1基团或P2基团，其中P1是，而其他基团在此处定义。
• [EN] NEW (HOMO)PIPERIDINYL HETEROCYCLES AS SIGMA LIGANDS<br/>[FR] NOUVEAUX (HOMO) PIPÉRIDINYL HÉTÉROCYCLES UTILISÉS EN TANT QUE LIGANDS SIGMA
  申请人：[en]ACONDICIONAMIENTO TARRASENSE

  公开号：WO2022214531A1

  公开（公告）日：2022-10-13

  The present invention relates to new compounds of formula (I) as sigma ligands having a great affinity for sigma receptors, sigma-1 receptor (σ1) and/or sigma-2 receptor (σ2). The present invention also refers to the process for the preparation thereof, to compositions comprising them, and to their use as medicaments.