2-氯-3-甲氧基苯硼酸 | 854778-30-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-氯-3-甲氧基苯硼酸
• 中文别名: 2-氯-3-甲氧基苯基硼酸
• 英文名称: (2-chloro-3-methoxyphenyl)boronic acid
• CAS: 854778-30-6
• 化学式: C₇H₈BClO₃
• mdl: MFCD12913933
• 分子量: 186.403
• InChiKey: ZDWONVAXOXYOJK-UHFFFAOYSA-N

物化性质

• 沸点：
  351.6±52.0 °C(Predicted)
• 密度：
  1.32±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.91
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 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-Chloro-3-methoxyphenylboronic 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-3-methoxyphenylboronic acid
CAS number: 854778-30-6

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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: C7H8BClO3
Molecular weight: 186.4

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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, 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-3-甲氧基苯硼酸 在 吡啶 、 copper diacetate 、 三溴化硼 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 72.0h， 生成 2-chloro-3-(2-(4-(4-hydroxyphenyl)piperazin-1-yl)-6-methyl-9H-purin-9-yl)phenol
  参考文献：
  名称：

  [EN] COMPOUNDS AS INHIBITORS OF MACROPHAGE MIGRATION INHIBITORY FACTOR
  [FR] COMPOSÉS EN TANT QU'INHIBITEURS DU FACTEUR INHIBITEUR DE LA MIGRATION DES MACROPHAGES

  摘要：

  本发明提供了上述公式(I)所示的化合物及其药用可接受的盐、溶剂化物、异构体或前药，以及含有这些化合物的药物组合物。本发明还提供了一种用于治疗由巨噬细胞迁移抑制因子介导的疾病的方法，包括向需要治疗的对象施用本发明的化合物或药物组合物。

  公开号：

  WO2020186220A1
• 作为产物：
  描述：

  硼酸三甲酯 、 2-氯苯甲醚 在 仲丁基锂 作用下， 以 四氢呋喃 、 乙醚 为溶剂， 生成 2-氯-3-甲氧基苯硼酸
  参考文献：
  名称：

  Pyrimidine Derivatives As HSP90 Inhibitors

  摘要：

  该发明提供了一种化合物，用作Hsp90的抑制剂，该化合物具有以下式（I）：或其盐、互变异构体、溶剂合物或N-氧化物；其中：A为N或CR基团；R1为由5至10个环成员组成的单环或双环碳环或杂环，其中最多两个环成员可以是从N、O和S中选择的杂原子，其余为碳原子，碳环或杂环可以选择地被一个或多个取代基独立地选择自R10的取代基取代；而R2、R3和R10如权利要求中所定义。

  公开号：

  US20090215777A1

文献信息

• Discovery of Antimetastatic Chiral Ionone Alkaloid Derivatives Targeting HIF‐1α/VEGF/VEGFR2 Pathway
  作者：Jing‐Jing Liu、Xin‐Yao Liu、Jiang‐Ping Nie、Mei‐Qi Jia、Yang Yu、Nan Qin、Hong‐Quan Duan

  DOI：10.1002/cmdc.202100072

  日期：——

  Novel chiral ionone alkaloid derivatives were synthesized and their antimetastatic effects were evaluated in human breast cancer cells using chemotaxis assay. Compared with positive control LY294002, a PI3 K inhibitor, derivatives 10 a, 11 a, 11 c, 11 g, 11 j, 11 k and 11 w exhibited significant inhibitory effects against cancer cell migration. Especially, the IC50 for compound 11 g was as low as 0

  合成了新型手性紫罗兰酮生物碱衍生物，并使用趋化性测定在人乳腺癌细胞中评估了它们的抗转移作用。与阳性对照 LY294002 相比，PI3 K 抑制剂衍生物 10a 、11a、11c、11g、11j、11k和11w对癌细胞迁移具有显着的抑制作用。特别是化合物11 g的IC 50低至0.035±0.004 μM。对化合物11 g的进一步研究表明，它对 MDA-MB-231 细胞的粘附、迁移和侵袭具有抑制作用。11g抗肿瘤转移作用的机制可能是通过抑制 HIF-1α/VEGF/VEGFR2/Akt 通路，从而抑制下游信号分子，包括 Akt1/mTOR/p70S6K 和 Akt2/PKCζ/整合素 β1 通路。综上所述，手性紫罗兰酮生物碱衍生物11 g具有开发成为乳腺癌抗肿瘤转移剂的潜力。
• [EN] POLYCYCLIC COMPOUNDS AS ALLOSTERIC SHP2 INHIBITORS<br/>[FR] COMPOSÉS POLYCYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS ALLOSTÉRIQUES DE SHP2
  申请人：REVOLUTION MEDICINES INC

  公开号：WO2019118909A1

  公开（公告）日：2019-06-20

  The present disclosure is directed to inhibitors of SHP2 and their use in the treatment of disease. Also disclosed are pharmaceutical compositions comprising the same.

  本公开涉及SHP2的抑制剂及其在治疗疾病中的应用。还公开了包含相同成分的药物组合物。
• [EN] BICYCLIC COMPOUNDS AS ALLOSTERIC SHP2 INHIBITORS<br/>[FR] COMPOSÉS BICYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS ALLOSTÉRIQUES DE SHP2
  申请人：REVOLUTION MEDICINES INC

  公开号：WO2018136265A1

  公开（公告）日：2018-07-26

  The present disclosure is directed to inhibitors of SHP2 and their use in the treatment of disease. Also disclosed are pharmaceutical compositions comprising the same.

  本公开涉及SHP2的抑制剂及其在治疗疾病中的应用。还公开了包含相同成分的药物组合物。
• NOVEL HETEROCYCLIC COMPOUNDS AND USE THEREOF IN MEDICINE AND IN COSMETICS
  申请人：GALDERMA RESEARCH & DEVELOPMENT

  公开号：US20180050992A1

  公开（公告）日：2018-02-22

  The invention relates to novel heterocyclic compounds of general formula (I), as well as their pharmaceutically acceptable salts, and their enantiomers. The invention also relates to the use thereof as a medicinal product, preferably in the prevention and/or treatment of inflammatory diseases with a neurogenic component or use thereof as a cosmetic. The compounds of the present invention act as antagonists of the CGRP-R receptor.

  这项发明涉及一般式(I)的新型杂环化合物，以及它们的药用盐和对映体。该发明还涉及将其用作药物产品，优选用于预防和/或治疗具有神经源性成分的炎症性疾病，或将其用作化妆品。本发明的化合物作为CGRP-R受体的拮抗剂。
• ORGANIC ELECTROLUMINESCENT MATERIALS AND DEVICES
  申请人：UNIVERSAL DISPLAY CORPORATION

  公开号：US20220112232A1

  公开（公告）日：2022-04-14

  Provided are organometallic compounds including a ligand L A of Also provided are formulations including these organometallic compounds. Further provided are OLEDs and related consumer products that utilize these organometallic compounds.

  提供了含有配体LA的金属有机化合物。还提供了包括这些金属有机化合物的配方。进一步提供了使用这些金属有机化合物的OLED和相关消费品。