三甲基(2-(3-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)乙炔)硅烷 | 915402-03-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 三甲基(2-(3-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)乙炔)硅烷
• 英文名称: 3-[(trimethylsilyl)ethynyl]phenylboronic acid pinacol ester
• 英文别名: 3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-YL)-phenylethynyl-trimethylsilane；trimethyl-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl]silane
• CAS: 915402-03-8
• 化学式: C₁₇H₂₅BO₂Si
• 分子量: 300.281
• InChiKey: LDKJXCOLGXLWKP-UHFFFAOYSA-N

物化性质

• 熔点：
  86-90℃
• 沸点：
  367.1±34.0 °C(Predicted)
• 密度：
  0.98±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.21
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2934999090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylethynyl-trimethylsilane
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-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylethynyl-trimethylsilane
CAS number: 915402-03-8

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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
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C17H25BO2Si
Molecular weight: 300.3

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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, sulfur 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：

  三甲基(2-(3-(4,4,5,5-四甲基-1,3,2-二噁硼烷-2-基)苯基)乙炔)硅烷 、 40(S)-(1-(5-(3-bromophenyl)-1,2,3-triazole))rapamycin 在 XPhos Pd G2 、 silver(l) oxide 作用下， 以 1,4-二氧六环 为溶剂， 以39%的产率得到
  参考文献：
  名称：

  [EN] RAPAMYCIN ANALOGS AS MTOR INHIBITORS
  [FR] ANALOGUES DE LA RAPAMYCINE UTILISÉS EN TANT QU'INHIBITEURS DE MTOR

  摘要：

  本公开涉及一般式（I）的雷帕霉素类似物。这些化合物是mTOR的抑制剂，因此对于治疗癌症、免疫介导性疾病和与年龄相关的疾病是有用的。

  公开号：

  WO2018204416A1

文献信息

• Synthesis of Optically Active Conjugated Polymers Bearing <i>m</i>-Terphenylene Moieties by Acetylenic Coupling Polymerization: Chiral Aggregation and Optical Properties of the Product Polymers
  作者：Yu Miyagi、Hiromitsu Sogawa、Masashi Shiotsuki、Fumio Sanda

  DOI：10.1021/ma402123w

  日期：2014.3.11

  The acetylenic coupling polymerization of d-hydroxyphenylglycine-derived m-terphenylene diynes 1–5 using Pd/Cu catalyst gave the corresponding polymers [poly(1)–poly(5)] with Mn = 12 000–60 000 in 53–89% yields. The polymers were soluble in THF and DMF. CD and UV–vis spectroscopic analysis revealed that p,p′-phenyleneethynylene-linked poly(1), poly(3), and poly(5) formed chiral higher-order structures

  的炔偶联聚合d -hydroxyphenylglycine衍生米-terphenylene二炔1 - 5使用Pd / Cu基催化剂，得到相应的聚合物[聚（1） -聚（5）]与中号Ñ = 12 30000-60在53-89 000 ％产率。该聚合物可溶于THF和DMF。CD和UV-vis光谱分析表明，p，p'-亚苯基亚乙炔基连接的poly（1），poly（3）和poly（5）在THF / H 2 O混合物中形成手性高阶结构，而m，m '-亚苯基亚乙炔基连接的聚（2）和poly（4）没有。通过模型系统随时间变化的密度泛函计算，可以合理地预测poly（1）CD信号的符号。聚合物发出的荧光的量子产率为0.2-14.8％。
• A Macrocycle Based on a Heptagon‐Containing Hexa‐ <i>peri</i> ‐hexabenzocoronene
  作者：Vicente G. Jiménez、Arthur H. G. David、Juan M. Cuerva、Victor Blanco、Araceli G. Campaña

  DOI：10.1002/anie.202003785

  日期：2020.8.24

  A cyclophane is reported incorporating two units of a heptagon‐containing extended polycyclic aromatic hydrocarbon (PAH) analogue of the hexa‐peri‐hexabenzocoronene (HBC) moiety (hept‐HBC). This cyclophane represents a new class of macrocyclic structures that incorporate for the first time seven‐membered rings within extended PAH frameworks. The saddle curvature of the hept‐HBC macrocycle units induced

  甲环芳报道结合六的含七边形扩展的多环芳香烃（PAH）类似物的两个单元围-hexabenzocoronene（HBC）部分（庚HBC）。该Cyclphane代表了一类新的大环结构，该结构首次在扩展的PAH框架内结合了七元环。由非六角环和柔性烷基连接基的存在引起的庚型-HBC大环单元的鞍形曲率产生了一个空腔，该空腔具有形状互补性和适当的大小，能够与富勒烯进行π相互作用。因此，该环烷与C 60和C 70形成宿主-客体复合物，其结合常数估计为K a = 420±2  m-1和K a分别为（6.49±0.23）×10 3  m -1。其结果是，大环可选择性结合Ç 70在过量℃的混合物的存在60和C 70。
• INHIBITORS OF HEPATITIS C VIRUS NS5B POLYMERASE
  申请人：McComas Casey Cameron

  公开号：US20120328569A1

  公开（公告）日：2012-12-27

  Disclosed are compounds of formula (I) that are used as hepatitis C virus (HCV) NS5B polymerase inhibitors, the synthesis of such compounds, and the use of such compounds for inhibiting HCV NS5B polymerase activity, for treating or preventing HCV infections and for inhibiting HCV viral replication and/or viral production in a cell-based system.

  本发明揭示了一种公式（I）的化合物，该化合物用作丙型肝炎病毒（HCV）NS5B聚合酶抑制剂，以及该化合物的合成方法。该化合物可用于抑制HCV NS5B聚合酶活性，治疗或预防HCV感染，并在细胞系统中抑制HCV病毒复制和/或病毒产生。
• 4-SUBSTITUTED (1 H -BENZO[D]IMIDAZOL-2-YL)-1 H -PYRAZOLES AS BUB1 INHIBITORS USEFUL FOR TREATING CANCERS
  申请人：UNIVERSITEIT LEIDEN

  公开号：WO2023242228A1

  公开（公告）日：2023-12-21

  The present invention relates to 4-substituted (1H-benzo[d]imidazol-2-yl)-1H- pyrazole compounds of the formula (I) and pharmaceutically acceptable salts thereof. These compounds are useful in the treatment or prevention of cancers associated with and/or caused by budding uninhibited by benzimidazole 1 (BUB1) kinase.

  本发明涉及式(I)的4-取代(1H-苯并[d]咪唑-2-基)-1H-吡唑化合物及其药学上可接受的盐类。这些化合物可用于治疗或预防与苯并咪唑1（BUB1）激酶未抑制的出芽相关和/或引起的癌症。