4-(3-溴丙氧基)苯硼酸频那醇酯 | 957061-13-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 4-(3-溴丙氧基)苯硼酸频那醇酯
• 中文别名: 4-(3-溴丙氧基)苯基硼酸频哪醇酯
• 英文名称: 2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-[1,3,2]-dioxaborolane
• 英文别名: 2-(4-(3-Bromopropoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane；2-[4-(3-bromopropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS: 957061-13-1
• 化学式: C₁₅H₂₂BBrO₃
• 分子量: 341.053
• InChiKey: YSXHRXGAAAOXSO-UHFFFAOYSA-N

物化性质

• 沸点：
  413.3±30.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.15
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  27.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 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: 4-(3-Bromopropoxy)phenylboronic acid, pinacol ester
Synonyms: 2-(4-(3-Bromopropoxy)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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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: 4-(3-Bromopropoxy)phenylboronic acid, pinacol ester
CAS number: 957061-13-1

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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: C15H22BBrO3
Molecular weight: 341.0

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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, hydrogen bromide.

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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：

  4-(3-溴丙氧基)苯硼酸频那醇酯 、 (R)-2-methylpyrrolidine hydrochloride 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 36.0h， 以84%的产率得到(R)-2-methyl-1-{3-[4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)phenoxyl]propyl}pyrrolidine
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRIDAZINE DERIVATIVES WHICH HAVE HISTAMINE H3 ANTAGONIST ACTIVITY
  [FR] DÉRIVÉS DE PYRIDAZINE SUBSTITUÉS À ACTIVITÉ ANTAGONISTE DES RÉCEPTEURS H3 DE L'HISTAMINE

  摘要：

  本发明涉及具有组胺H3拮抗活性的化合物，以及它们的使用和制备方法。

  公开号：

  WO2009097306A1
• 作为产物：
  描述：

  1,3-二溴丙烷 、 4-羟基苯硼酸频哪醇酯 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 7.0h， 以86%的产率得到4-(3-溴丙氧基)苯硼酸频那醇酯
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRIDAZINE DERIVATIVES WHICH HAVE HISTAMINE H3 ANTAGONIST ACTIVITY
  [FR] DÉRIVÉS DE PYRIDAZINE SUBSTITUÉS À ACTIVITÉ ANTAGONISTE DES RÉCEPTEURS H3 DE L'HISTAMINE

  摘要：

  本发明涉及具有组胺H3拮抗活性的化合物，以及它们的使用和制备方法。

  公开号：

  WO2009097306A1

文献信息

• AZACARBOLINE DERIVATIVES, PREPARATION METHOD THEREOF AND THERAPEUTIC USE OF SAME
  申请人：Arendt Christopher

  公开号：US20110178053A1

  公开（公告）日：2011-07-21

  The invention relates to novel azacarbonlines having formula (I), wherein: R3, R4 represent independently H; hal; CF 3 ; substituted oxy, optionally substituted alkoxy; optionally substituted amino; substituted carbonyl; optionally substituted carboxyl; optionally substituted amide; sulphur, such as optionally substituted sulphones, sulphoxides or sulphides; linear, branched or cyclic C 1 -C 10 alkyl optionally comprising an optionally substituted heteroatom; optionally substituted linear, branched or cyclic C 2 -C 7 alkenyl; optionally substituted linear or branched C 2 -C 6 alkynyl; optionally substituted aryl or heteroaryl; of which may be optionally substituted; in the form of a base or an acid addition salt. The invention also relates to the use of same in therapeutics for the treatment of cancer and to synthesis methods.

  该发明涉及具有以下结构式(I)的新型氮杂碳链化合物，其中：R3，R4分别独立表示H；卤素；CF3；取代的氧基，可选择取代的烷氧基；可选择取代的氨基；取代的羰基；可选择取代的羧基；可选择取代的酰胺基；硫，例如可选择取代的磺酰基、亚砜基或硫醚基；线性、支链或环状的C1-C10烷基，其中可能包含可选择取代的杂原子；可选择取代的线性、支链或环状的C2-C7烯基；可选择取代的线性或支链的C2-C6炔基；可选择取代的芳基或杂芳基；其中可能是可选择取代的；以碱或酸添加盐的形式存在。该发明还涉及在治疗癌症中使用该化合物以及合成方法。
• Radiosynthesis and Biological Evaluation of [¹⁸F]R91150, a Selective 5-HT_2A Receptor Antagonist for PET-Imaging
  作者：Michael Willmann、Julian Hegger、Bernd Neumaier、Johannes Ermert

  DOI：10.1021/acsmedchemlett.0c00658

  日期：2021.5.13

  for in vivo quantification of receptor densities and receptor occupancy for therapy evaluation. Recently, the radiosynthesis of the selective 5-HT2AR antagonist [18F]R91150 was reported. However, the six-step radiosynthesis is cumbersome and time-consuming with low radiochemical yields (RCYs) of <5%. In this work, [18F]R91150 was prepared using late-stage Cu-mediated radiofluorination to simplify its

  皮质和前脑区域的血清素能 5-HT 2A受体是大脑中血清素神经调节作用的重要底物。它们与许多神经精神疾病的病因有关，并作为抗精神病药、抗抑郁药和抗焦虑药的靶点。使用合适的放射性配体的正电子发射断层扫描成像可应用于受体密度和受体占有率的体内量化，以进行治疗评估。最近，报道了选择性5-HT 2AR拮抗剂[ 18 F]R91150 的放射合成。然而，六步放射合成既麻烦又耗时，放射化学产率 (RCY) 低于 5%。在这项工作中，[ 18F]R91150 是使用后期铜介导的放射性氟化制备的，以简化其合成。详细的协议使我们能够获得 14 ± 1% 的 RCY，并且总合成时间减少到 60 分钟。此外，在大鼠脑切片中用 [ 18 F]R91150 进行的放射自显影研究揭示了 5-HT 2A受体配体的典型摄取模式。
• Substituted pyridazine derivatives
  申请人：Cephalon, Inc.

  公开号：US08076331B2

  公开（公告）日：2011-12-13

  The present invention is directed to compounds having histamine H3 antagonist activity, as well as methods of their use and preparation.

  本发明涉及具有组胺H3受体拮抗活性的化合物，以及它们的使用和制备方法。
• Substituted Pyridazine Derivatives
  申请人：Hudkins Robert L.

  公开号：US20120004231A1

  公开（公告）日：2012-01-05

  The present invention is directed to compounds having histamine H 3 antagonist activity, as well as methods of their use and preparation.

  本发明涉及具有组胺H3拮抗活性的化合物，以及它们的使用和制备方法。
• TRICYCLIC COMPOUNDS AND PBK INHIBITORS CONTAINING THE SAME
  申请人：Nakamura Yusuke

  公开号：US20130178459A1

  公开（公告）日：2013-07-11

  Tricyclic compounds are provided. These compounds are PBK inhibitors, and are useful for the treatment of PBK related diseases, including cancer.

  提供三环化合物。这些化合物是PBK抑制剂，可用于治疗与PBK相关的疾病，包括癌症。