[3-(甲氧基甲氧基)苯基]硼酸 | 216443-40-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: [3-(甲氧基甲氧基)苯基]硼酸
• 英文名称: 3-methoxymethoxyphenylboronic acid
• 英文别名: 3-(Methoxymethoxy)phenylboronic acid；[3-(methoxymethoxy)phenyl]boronic acid
• CAS: 216443-40-2
• 化学式: C₈H₁₁BO₄
• 分子量: 181.984
• InChiKey: VAPXDSYOTCGWBV-UHFFFAOYSA-N

物化性质

• 沸点：
  357.1±52.0 °C(Predicted)
• 密度：
  1.19±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.65
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 海关编码：
  2931900090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(Methoxymethoxy)phenylboronic 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: 3-(Methoxymethoxy)phenylboronic acid
CAS number: 216443-40-2

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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.
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: C8H11BO4
Molecular weight: 182.0

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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.

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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：

  [3-(甲氧基甲氧基)苯基]硼酸 在 盐酸 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 四氢呋喃 、 乙醇 、 水 、 甲苯 为溶剂， 反应 49.0h， 生成 3,3’-(2,5-pyrazinediyl)bisphenol
  参考文献：
  名称：

  具有非常平坦的 2,5-二芳基吡嗪核心的双 (PCN) 钯钳状配合物

  摘要：

  制备了具有二芳基吡嗪核的双(钳)双金属Pd配合物。该配合物表现出芳香核近乎完美的共面性，在紫外线照射下发出荧光，并显示出两个准可逆还原事件。

  DOI：

  10.1039/d3dt04248k
• 作为产物：
  描述：

  1-溴-3-(甲氧基甲氧基)苯 生成 [3-(甲氧基甲氧基)苯基]硼酸
  参考文献：
  名称：

  Triaromatic compounds and pharmaceutical/cosmetic compositions comprised

  摘要：

  新型具有药用/化妆作用的三芳基化合物的结构式（I）如下：##STR1##，可用于治疗各种疾病状态，无论是人类还是兽医，例如皮肤病、风湿病、呼吸系统疾病、心血管疾病、骨骼疾病和眼科疾病，以及哺乳动物皮肤和毛发状况/疾病的治疗。

  公开号：

  US06150413A1

文献信息

• TRISUBSTITUTED PYRIDO[2,3-D]PYRIMIDINES, METHODS FOR PREPARING SAME AND THERAPEUTIC USES THEREOF
  申请人：CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (C.N.R.S)

  公开号：US20150203489A1

  公开（公告）日：2015-07-23

  The present invention relates to compounds of the following general formula (I): wherein: R 1 is notably a group —NR a R b , R a and R b forming together with the nitrogen atom onto which they are bound, a heterocycle comprising from 5 to 30 atoms, R 2 is notably an aryl comprising from 5 to 30 atoms, and R 3 is notably an alkenyl comprising from 1 to 20 carbon atoms.

  本发明涉及以下通式(I)的化合物： 其中： R1特别地是一个基团—NRaRb，Ra和Rb与它们所连接的氮原子一起形成一个包含5至30个原子的杂环； R2特别地是一个包含5至30个原子的芳基； R3特别地是一个包含1至20个碳原子的烯基。
• Vitamin D analogues
  申请人：Galderma Research & Development, S.N.C.

  公开号：US06831106B1

  公开（公告）日：2004-12-14

  The present invention relates to novel triaromatic compounds having the general formula (I): as well as to a method for preparing them and to their use in pharmaceutical compositions intended for use in human or veterinary medicine (in dermatology, in carcinology and in the field of autoimmune diseases and that of organ or tissue transplants in particular), or alternatively in cosmetic compositions.

  本发明涉及具有通式（I）的新型三芳基化合物，以及用于制备它们的方法，以及它们在用于人类或兽医药学（特别是在皮肤病学、癌症学、自身免疫疾病以及器官或组织移植领域）中的药物组合物中的用途，或者用于化妆品组合物中的用途。
• Triaromatic compounds and pharmaceutical/cosmetic compositions comprised
  申请人：Centre International de Recherches Dermatologiques

  公开号：US06150413A1

  公开（公告）日：2000-11-21

  Novel pharmaceutically/cosmetically-active triaromatic compounds have the structural formula (I): ##STR1## and are useful for the treatment of a wide variety of disease states, whether human or veterinary, for example dermatological, rheumatic, respiratory, cardiovascular, bone and ophthalmological disorders, as well as for the treatment of mammalian skin and hair conditions/disorders.

  新型具有药用/化妆作用的三芳基化合物的结构式（I）如下：##STR1##，可用于治疗各种疾病状态，无论是人类还是兽医，例如皮肤病、风湿病、呼吸系统疾病、心血管疾病、骨骼疾病和眼科疾病，以及哺乳动物皮肤和毛发状况/疾病的治疗。
• Trisubstituted pyrido[2,3-D]pyrimidines, methods for preparing same and therapeutic uses thereof
  申请人：CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (C.N.R.S)

  公开号：US10202372B2

  公开（公告）日：2019-02-12

  The present invention relates to compounds of the following general formula (I): wherein: R1 is notably a group —NRaRb, Ra and Rb forming together with the nitrogen atom onto which they are bound, a heterocycle comprising from 5 to 30 atoms, R2 is notably an aryl comprising from 5 to 30 atoms, and R3 is notably an alkenyl comprising from 1 to 20 carbon atoms.

  本发明涉及以下一般式（I）的化合物：其中：R1 明显是一个基团—NRaRb，Ra 和 Rb 与它们结合的氮原子一起形成一个含有 5 到 30 个原子的杂环，R2 明显是一个含有 5 到 30 个原子的芳基，R3 明显是一个含有 1 到 20 个碳原子的烯基。
• Design, Synthesis and SAR in 2,4,7-Trisubstituted Pyrido[3,2-d]Pyrimidine Series as Novel PI3K/mTOR Inhibitors
  作者：Frédéric Buron、Nuno Rodrigues、Thibault Saurat、Marie Aude Hiebel、Stéphane Bourg、Pascal Bonnet、Reine Nehmé、Philippe Morin、Nathalie Percina、Justine Corret、Béatrice Vallée、Remy le Guevel、Marie-Lise Jourdan、Hélène Bénédetti、Sylvain Routier

  DOI：10.3390/molecules26175349

  日期：——

  This work describes the synthesis, enzymatic activities on PI3K and mTOR, in silico docking and cellular activities of various uncommon 2,4,7 trisubstituted pyrido[3,2-d]pyrimidines. The series synthesized offers a chemical diversity in C-7 whereas C-2 (3-hydroxyphenyl) and C-4 groups (morpholine) remain unchanged, in order to provide a better understanding of the molecular determinants of PI3K selectivity or dual activity on PI3K and mTOR. Some C-7 substituents were shown to improve the efficiency on kinases compared to the 2,4-di-substituted pyrimidopyrimidine derivatives used as references. Six novel derivatives possess IC50 values on PI3Kα between 3 and 10 nM. The compounds with the best efficiencies on PI3K and mTOR induced micromolar cytotoxicity on cancer cell lines possessing an overactivated PI3K pathway.

  这项工作描述了合成、酶活性对PI3K和mTOR的影响、计算机辅助对接和各种不常见的2,4,7-三取代吡啶并[3,2-d]嘧啶的细胞活性。合成的系列在C-7上提供了化学多样性，而C-2（3-羟基苯基）和C-4基团（吗啉）保持不变，以便更好地理解PI3K选择性或在PI3K和mTOR上的双重活性的分子决定因素。一些C-7取代基显示出与用作参考的2,4-二取代嘧啶嘧啶衍生物相比，在激酶上的效率有所提高。六种新的衍生物在PI3Kα上具有IC50值介于3和10纳摩尔之间。在PI3K和mTOR上效率最高的化合物对患有过度活化PI3K信号通路的癌细胞系产生微摄级细胞毒性。