2-(N-Boc-氨基甲基)-4-氟苯硼酸 | 850568-64-8

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苯硼酸系列
• 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: 2-(N-Boc-氨基甲基)-4-氟苯硼酸
• 中文别名: 2-(N-叔丁氧羰基氨基甲基)-4-氟苯硼酸；2-(N-boc-氨基乙基)-4-氟苯硼酸；2-(3-羧基苯)-1H-苯并咪唑-5-羧酸；2-(BOC-氨甲基)-4-氟苯硼酸；2-(Boc-氨甲基)-4-氟苯硼酸
• 英文名称: [2-(N-tert-butoxycarbonyl-amino-methyl)-4-fluorophenyl]-boronic acid
• 英文别名: (2-{[(tert-butoxycarbonyl)amino]methyl}-4-fluorophenyl)boronic acid；(2-boronic acid-4-fluoro-benzyl)-carbamic acid tert-butyl ester；2-(N-Boc-aminomethyl)-4-fluorophenylboronic acid；[4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
• CAS: 850568-64-8
• 化学式: C₁₂H₁₇BFNO₄
• mdl: MFCD06659826
• 分子量: 269.081
• InChiKey: WANLARIENVQVRS-UHFFFAOYSA-N

物化性质

• 熔点：
  90-94
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.18
• 重原子数：
  19
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  78.8
• 氢给体数：
  3
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 储存条件：
  请保持冷敷。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-(N-Boc-aminomethyl)-4-fluorophenylboronic acid
Product Name:
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-(N-Boc-aminomethyl)-4-fluorophenylboronic acid
Ingredient name:
CAS number: 850568-64-8

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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.
Storage: Store in closed vessels, refrigerated.

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C12H17BFNO4
Molecular weight: 269.1

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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, nitrogen oxides, hydrogen fluoride.

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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-氯吡啶 、 2-(N-Boc-氨基甲基)-4-氟苯硼酸 在 四(三苯基膦)钯 cesium fluoride 作用下， 以 甲醇 、 乙二醇二甲醚 为溶剂， 以74%的产率得到(4-fluoro-2-pyridin-2-yl-benzyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  [EN] AMINO-TETRAZOLES ANALOGUES AND METHODS OF USE
  [FR] ANALOGUES D'AMINO-TÉTRAZOLES ET MÉTHODES D'UTILISATION

  摘要：

  公开了具有化学式（I）或化学式（II）的化合物作为P2X7拮抗剂，其中A、B、C、Y、Y、Z、m、v、R1、R2、R3、R4和R5如描述中所定义。还公开了用于治疗受P2X7调节的疾病或症状的方法和组合物。

  公开号：

  WO2005111003A1

文献信息

• NEW COMPOUNDS I/418
  申请人：Bjore Annika

  公开号：US20080015237A1

  公开（公告）日：2008-01-17

  There is provided compounds of formula I, wherein R 1 to R 7 have meanings given in the description, which are useful in the prophylaxis and in the treatment of arrhythmias, in particular atrial and ventricular arrhythmias.

  提供了式I的化合物， 其中R1至R7在描述中给出了它们的含义，这些化合物在预防和治疗心律失常方面非常有用，特别是房性和室性心律失常。
• Continuous Flow Palladium(II)-Catalyzed Oxidative Heck Reactions with Arylboronic Acids
  作者：Luke R. Odell、Jonas Lindh、Tomas Gustafsson、Mats Larhed

  DOI：10.1002/ejoc.201000063

  日期：2010.4

  Palladium(II)-catalyzed oxidative Heck reactions were investigated under continuous flow conditions. Selective, fast and convenient protocols for the coupling of arylboronic acids with electron-rich and electron-poor olefins were developed by using a commercially available flow reactor.

  在连续流动条件下研究了钯 (II) 催化的氧化 Heck 反应。通过使用市售流动反应器开发了用于将芳基硼酸与富电子和缺电子烯烃偶联的选择性、快速和方便的方案。
• Tetracyclic indole derivatives as antiviral agents
  申请人：Conte Immacolata

  公开号：US20060100262A1

  公开（公告）日：2006-05-11

  The present invention relates to tetracyclic indole compounds of formula (I): wherein R 1 , R 2 , A, Ar, W, X, Y and Z are defined herein, and pharmaceutically acceptable salts thereof, pharmaceutical compositions comprising them, and their use for the treatment or prevention of infection by hepatitis C virus.

  本发明涉及公式（I）的四环吲哚化合物，其中R1、R2、A、Ar、W、X、Y和Z的定义如下，以及其药学上可接受的盐，包括它们的药物组成物，并用于治疗或预防丙型肝炎病毒感染的用途。
• Chemical Compounds 637
  申请人：Bonnert Roger Victor

  公开号：US20090124596A1

  公开（公告）日：2009-05-14

  The present invention provides a compound of a formula (I): wherein the variables are defined herein; to a process for preparing such a compound; and to the use of such a compound in the treatment of a PDE4 mediated disease state.

  本发明提供了一种公式（I）的化合物：其中变量在此定义；提供制备这种化合物的过程；以及将这种化合物用于治疗PDE4介导的疾病状态。
• Chemical Compounds 637: Pyridopyrimidinediones as PDE4 Inhibitors
  申请人：Bonnert Roger Victor

  公开号：US20100204203A1

  公开（公告）日：2010-08-12

  The present invention provides a compound of a formula (I), wherein the variables are defined herein; to a process for preparing such a compound; and to the use of such a compound in the treatment of a PDE4 mediated disease state.

  本发明提供了一种式（I）的化合物，其中变量在此处定义；一种制备这种化合物的方法；以及在治疗PDE4介导的疾病状态中使用这种化合物的用途。