4-(BOC-甲基氨基)苯硼酸频那醇酯 | 916587-44-5

• 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: 4-(BOC-甲基氨基)苯硼酸频那醇酯
• 英文名称: tert-butyl methyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate
• 英文别名: tert-butyl N-methyl-N-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)carbamate；tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• CAS: 916587-44-5
• 化学式: C₁₈H₂₈BNO₄
• mdl: MFCD03490498
• 分子量: 333.236
• InChiKey: MWNMXMKLILKYOS-UHFFFAOYSA-N

物化性质

• 沸点：
  421.6±28.0 °C(Predicted)
• 密度：
  1.06±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.45
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.611
• 拓扑面积：
  48
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险性防范说明：
  P261,P272,P273,P280,P302+P352,P333+P313,P363,P501
• 危险性描述：
  H317,H413
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(BOC-Methylamino)phenylboronic acid, pinacol ester
Synonyms: t-Butyl-n-methyl-n-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H317: May cause an allergic skin reaction
H413: May cause long lasting harmful effects to aquatic life
P280: Wear protective gloves/protective clothing/eye protection/face protection

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(BOC-Methylamino)phenylboronic acid, pinacol ester
CAS number: 916587-44-5

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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.
Storage: Store in closed vessels.

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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
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C18H28BNO4
Molecular weight: 333.2

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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.

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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-(BOC-甲基氨基)苯硼酸频那醇酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 四丁基氟化铵 、 potassium carbonate 、 溶剂黄146 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 14.0h， 生成 4-{4-[formyl (methyl) amino]phenyl}isoquinoline-6-carboxamide
  参考文献：
  名称：

  CYCLIC COMPOUND HAVING SUBSTITUTED PHENYL GROUP

  摘要：

  公开号：

  EP2418203B1
• 作为产物：
  描述：

  4-碘-N-甲基苯胺 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 4-二甲氨基吡啶 、 potassium acetate 、 三乙胺 作用下， 以 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 3.5h， 生成 4-(BOC-甲基氨基)苯硼酸频那醇酯
  参考文献：
  名称：

  Computer-guided design of a Cu(ii) receptor and sensor

  摘要：

  计算机程序CAVEAT被用于设计一种连接结构，将四个咪唑4-羧酰胺基团以扭曲的平面方块排列方式连接起来，这种结构最有利于结合Cu(II)离子。通过合成保护性的单体，然后进行酰胺偶联反应形成环四聚体，制备出所得的环状大环结构。利用受体的固有荧光及其在结合Cu(II)离子时的淬灭效应，评估了其与Cu(II)离子的结合能力。较高浓度的Zn(II)、Co(II)和Ni(II)离子对荧光影响甚微或无影响，并且不会显著与Cu(II)离子的荧光响应竞争。

  DOI：

  10.1039/b610887c

文献信息

• 溴二氟甲硫氧基类化合物、中间体，及其制备 方法和应用
  申请人：中国科学院上海有机化学研究所

  公开号：CN107011219B

  公开（公告）日：2018-11-27

  本发明公开了一种溴二氟甲硫氧基类化合物、中间体，及其制备方法及其应用。本发明提供了一种化合物I，其中，R1、R2和R3各自独立地为H、C1～C10的烷基、C6～C10的芳基，且R1、R2和R3中至少两个不同时为H；或所述的R1、R2和R3中任意两个连接，形成C3～C6的环烷烃；或所述的R1、R2和R3中任意两个连接，形成C3～C6的环烷烃，并与苯环形成并环。本发明提供了一种所述的化合物I的制备方法，其包括如下步骤：在有机溶剂中，将化合物II、Cl2和化合物III进行反应，得到所述的化合物I即可。使用本发明的溴二氟甲硫氧基类化合物I，能实现芳烃或杂芳烃化合物上直接引入溴二氟甲硫基。
• Synthesis and Reactivity of α‐Cumyl Bromodifluoromethanesulfenate: Application to the Radiosynthesis of [ ¹⁸ F]ArylSCF ₃
  作者：Jiang Wu、Qunchao Zhao、Thomas C. Wilson、Stefan Verhoog、Long Lu、Véronique Gouverneur、Qilong Shen

  DOI：10.1002/anie.201813708

  日期：2019.2.18

  A highly reactive electrophilic bromodifluoromethylthiolating reagent, α-cumyl bromodifluoro-methanesulfenate 1, was prepared to allow for direct bromodifluoromethylthiolation of aryl boron reagents. This coupling reaction takes place under copper catalysis, and affords a large range of bromodifluoromethylthiolated arenes. These compounds are amenable to various transformations including halogen exchange

  制备了高反应性的亲电溴二氟甲基硫醇化试剂，α-枯基溴二氟甲基甲磺酸盐1，以允许芳基硼试剂的直接溴二氟甲基硫醇化。该偶联反应在铜催化下发生，并提供了大范围的溴二氟甲基硫醇化的芳烃。这些化合物可进行各种转化，包括与[18 F] KF / K222进行卤素交换，该过程可从相应的芳基硼酸频哪醇酯分两步获得[18 F]芳基SCF3。
• SUBSTITUTED PYRIDOPYRAZINES AS NOVEL SYK INHIBITORS
  申请人：Su Wei-Guo

  公开号：US20140121200A1

  公开（公告）日：2014-05-01

  Provided are pyridopyrazine compounds of formula (1), pharmaceutical compositions thereof and methods of use therefore, wherein R 1 , R 2 , R 3 , R 4 and m are as defined in the specification.

  提供了式（1）的吡啶吡嗪化合物，以及其药物组合物和使用方法，其中R1、R2、R3、R4和m如规范中所定义。
• Iron‐Catalyzed Fluoroalkylation of Arylborates with Sulfone Reagents: Beyond the Limitation of Reduction Potential
  作者：Zhiqiang Wei、Wenjun Miao、Chuanfa Ni、Jinbo Hu

  DOI：10.1002/anie.202102597

  日期：2021.6.7

  alkyl–aryl coupling reaction between sulfones and arylboron compounds has remained a challenge. We report the first iron-catalyzed radical difluoroalkylation of arylborates with N-heteroaryl sulfones. The coordination between the iron catalyst and the nitrogen atom of N-heteroaryl sulfones was identified to be important in overcoming the reduction potential limitation of sulfones in the intermolecular single-electron-transfer

  砜和芳基硼化合物之间的铁催化烷基-芳基偶联反应仍然是一个挑战。我们报告了第一个铁催化的芳基硼酸酯与 N-杂芳基砜的自由基二氟烷基化。铁催化剂与 N-杂芳基砜的氮原子之间的配位被认为对于克服分子间单电子转移过程中砜的还原电位限制很重要，这使得氟烷基 N-杂芳基砜（具有相对较高的还原电位）和非氟化烷基 N-杂芳基砜（具有低还原电位）作为强大的烷基化试剂。
• [EN] SULFONE AMIDE LINKED BENZOTHIAZOLE INHIBITORS OF ENDOTHELIAL LIPASE<br/>[FR] COMPOSÉS BENZOTHIAZOLE À LIAISON AMIDE SULFONE UTILISÉS EN TANT QU'INHIBITEURS DE LA LIPASE ENDOTHÉLIALE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2015105749A1

  公开（公告）日：2015-07-16

  The present invention provides compounds of Formula (I) as defined in the specification and compositions comprising any of such novel compounds. These compounds are endothelial lipase inhibitors which may be used medicaments.

  本发明提供了规范中定义的Formula (I)的化合物以及包含任何此类新化合物的组合物。这些化合物是内皮脂酶抑制剂，可用作药物。