(3-溴苯乙氧基)(叔丁基)二甲基硅烷 | 249937-07-3

• 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: (3-溴苯乙氧基)(叔丁基)二甲基硅烷
• 英文名称: (3-bromophenethoxy)(tert-butyl)dimethylsilane
• 英文别名: 2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
• CAS: 249937-07-3
• 化学式: C₁₄H₂₃BrOSi
• 分子量: 315.326
• InChiKey: HRFLXGYDQUBZCO-UHFFFAOYSA-N

物化性质

• 沸点：
  317.8±25.0 °C(Predicted)
• 密度：
  1.127±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: (3-Bromophenethoxy)(tert-butyl)dimethylsilane
Synonyms: 3-[2-(t-Butyldimethylsilyloxy)ethyl]-1-bromobenzene

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: (3-Bromophenethoxy)(tert-butyl)dimethylsilane
CAS number: 249937-07-3

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C14H23BrOSi
Molecular weight: 315.3

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen bromide, sulfur oxides.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (3-溴苯乙氧基)(叔丁基)二甲基硅烷 在 硼酸三甲酯 、 叔丁基锂 作用下， 以 四氢呋喃 为溶剂， 以83%的产率得到3-(2-(tert-butyl)dimethylsilyloxyethyl)phenylboronic acid
  参考文献：
  名称：

  酰基肟的光化学：杂环和天然产物的合成

  摘要：

  提出了光化学产生的亚氨基自由基闭环在苯基，噻吩基和吡啶基环上的新应用。讨论了在整个肟肟结构中不同取代基对反应性的影响。通过计算研究可以解释一些观察到的影响。该反应为制备几种多环杂芳族化合物提供了一种新的，简单而直接的方法，它已被用于某些天然产物的合成中。

  DOI：

  10.1016/j.tet.2010.09.078
• 作为产物：
  描述：

  3-溴苯乙酸 在 4-二甲氨基吡啶 、 三乙胺 、 diborane(6) 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 17.0h， 生成 (3-溴苯乙氧基)(叔丁基)二甲基硅烷
  参考文献：
  名称：

  S- [5-氨基-1-（4-氟苯基）-1H-吡唑-4-基]-[3-（2,3-二羟基丙氧基）苯基]甲酮的发现（RO3201195），口服生物利用度高，选择性好p38 MAP激酶抑制剂。

  摘要：

  从高通量筛选中发现了一类新型的p38 MAP激酶高选择性抑制剂。描述了一系列5-氨基-N-苯基-1H-吡唑-4-基-3-苯基甲酮的合成和优化。在未磷酸化的p38alpha的ATP结合口袋中结合的该系列X射线晶体结构确定了抑制剂的环外胺与苏氨酸106之间存在独特的氢键，这可能有助于p38的选择性。晶体学信息被用来优化该系列的效力和理化性质。在吡唑支架上掺入2，3-二羟基丙氧基部分产生具有优异的类药物性质的化合物，包括高的口服生物利用度。

  DOI：

  10.1021/jm050736c

文献信息

• [EN] DIAZABICYCLONONENE AND TETRAHYDROPYRIDINE DERIVATIVES AS RENIN INHIBITORS<br/>[FR] DERIVES DE DIAZABICYCLONONENE ET DE TETRAHYDROPYRIDINE UTILISES COMME INHIBITEURS DE LA RENINE
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2004096804A1

  公开（公告）日：2004-11-11

  The invention relates to novel 3,9-diazabicyclo[3.3.1]nonene derivatives, tetrahydropyridine derivatives, and related compounds and their use as active ingredients in the preparation of pharmaceutical compositions. The invention also concerns related aspects including processes for the preparation of the compounds, pharmaceutical compositions containing one or more of those compounds and especially their use as inhibitors of renin.

  本发明涉及新型的3,9-二氮杂双环[3.3.1]壬烯衍生物、四氢吡啶衍生物及其相关化合物，以及它们作为活性成分用于制备药物组合物的用途。本发明还涉及相关方面，包括制备这些化合物的方法、含有一种或多种这些化合物的药物组合物，尤其是它们作为肾素抑制剂的用途。
• Design and Synthesis of Novel Meta-Linked Phenylglycine Macrocyclic FVIIa Inhibitors
  作者：Jeremy M. Richter、Daniel L. Cheney、J. Alex Bates、Anzhi Wei、Joseph M. Luettgen、Alan R. Rendina、Timothy M. Harper、Rangaraj Narayanan、Pancras C. Wong、Dietmar Seiffert、Ruth R. Wexler、E. Scott Priestley

  DOI：10.1021/acsmedchemlett.6b00375

  日期：2017.1.12

  Two novel series of meta-linked phenylglycine-based macrocyclic FVIIa inhibitors have been designed to improve the rodent metabolic stability and PK observed with the precursor para-linked phenylglycine macrocycles. Through iterative structure-based design and optimization, the TF/FVIIa Ki was improved to subnanomolar levels with good clotting activity, metabolic stability, and permeability.

  已经设计了两种新颖的基于间联苯基苯甘氨酸的大环FVIIa抑制剂系列，以改善啮齿动物的代谢稳定性和前体对联苯基苯甘氨酸大环化合物所观察到的PK。通过基于迭代结构的设计和优化，TF / FVIIa K i被提高到亚纳摩尔水平，具有良好的凝结活性，代谢稳定性和通透性。
• [EN] THIAZOLE DERIVATIVES AND THEIR USE AS VAP-1 INHIBITORS<br/>[FR] DERIVES DE THIAZOLE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE VAP-1
  申请人：FUJISAWA PHARMACEUTICAL CO

  公开号：WO2004067521A1

  公开（公告）日：2004-08-12

  A compound of the formula (I): R1-NH-X-Y-Z (I) wherein R1 is acyl; X is a bivalent residue derived from optionally substituted thiazole; Y is a bond, lower alkylene or -COHN-; and Z is a groupe of the formulae (II) or (III) wherein R2 is a specified substituent or a pharmaceutically acceptable salt thereof useful as a vascular adhesion protein-1 (VAP-1) inhibitor for preventing or treating a VAP-1associated disease, especially macular edema.

  一种化合物的分子式（I）：R1-NH-X-Y-Z（I），其中R1为酰基；X为可选取代噻唑衍生的双价残基；Y为键，较低的烷基或-COHN-；Z为分子式（II）或（III）中的基团，其中R2为特定的取代基或其药用可接受的盐，用作预防或治疗与血管粘附蛋白-1（VAP-1）相关的疾病的VAP-1抑制剂，特别是黄斑水肿。
• [EN] ACYLAMINO-SUBSTITUTED CYCLIC CARBOXYLIC ACID DERIVATIVES AND THEIR USE AS PHARMACEUTICALS<br/>[FR] DÉRIVÉS CYCLIQUES ACYLAMINO-SUBSTITUÉS DE L'ACIDE CARBOXYLIQUE ET LEUR UTILISATION EN TANT QUE PRODUITS PHARMACEUTIQUES
  申请人：SANOFI AVENTIS

  公开号：WO2011053948A1

  公开（公告）日：2011-05-05

  The present invention relates to compounds of the formula (I) wherein A, Y, Z, R20 to R22 and R50 have the meanings indicated in the claims, which are valuable pharmaceutical active compounds. Specifically, they are inhibitors of the endothelial differentiation gene receptor 2 (Edg-2, EDG2), which is activated by lysophosphatidic acid (LPA) and is also termed as LPA1 receptor, and are useful for the treatment of diseases such as atherosclerosis, myocardial infarction and heart failure, for example. The invention furthermore relates to processes for the preparation of the compounds of the formula (I), their use and pharmaceutical compositions comprising them.

  本发明涉及式(I)的化合物，其中A、Y、Z、R20至R22和R50具有索引中指示的含义，这些化合物是有价值的药用活性化合物。具体来说，它们是内皮分化基因受体2（Edg-2，EDG2）的抑制剂，该受体被溶血磷脂酸（LPA）激活，也被称为LPA1受体，对于治疗动脉粥样硬化、心肌梗死和心力衰竭等疾病是有用的。此外，本发明还涉及制备式(I)化合物的方法、它们的用途以及包含它们的药物组合物。
• Pyrazole derivatives P-38 MAP kinase inhibitors
  申请人：Syntex (U.S.A.) LLC

  公开号：US06316466B1

  公开（公告）日：2001-11-13

  The present invention relates to certain pyrazole derivatives of Formula (I): that are p-38 MAP kinase inhibitors, pharmaceutical compositions containing them, methods for their use, and methods for preparing these compounds.

  本发明涉及某些Formula (I)的吡唑衍生物，它们是p-38 MAP激酶抑制剂，包含它们的药物组合物，以及使用它们的方法和制备这些化合物的方法。