4-(N-甲基氨基)苯硼酸频那醇酯 | 845870-55-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 4-(N-甲基氨基)苯硼酸频那醇酯
• 英文名称: N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• 英文别名: N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenamine；4-(methylamino)phenylboronic acid pinacol ester；4-(N-methylamino)phenyl boronic acid pinacol ester
• CAS: 845870-55-5
• 化学式: C₁₃H₂₀BNO₂
• mdl: MFCD06795668
• 分子量: 233.118
• InChiKey: WWGNYCWKFZIQQS-UHFFFAOYSA-N

物化性质

• 沸点：
  341.7±25.0 °C(Predicted)
• 密度：
  1.01±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.47
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  30.5
• 氢给体数：
  1
• 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
• 储存条件：
  存储条件：2-8°C，避光，干燥

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(N-Methylamino)phenylboronic acid, pinacol ester
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: 4-(N-Methylamino)phenylboronic acid, pinacol ester
CAS number: 845870-55-5

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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.
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: C13H20BNO2
Molecular weight: 233.1

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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.

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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-(N-甲基氨基)苯硼酸频那醇酯 在 potassium dihydrogenphosphate 、 (2-dicyclohexylphosphino-2’,4’,6’-triisopropyl-1,1 ‘-biphenyl)[2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate 、 三乙胺 作用下， 以 乙醇 、 二氯甲烷 、 甲苯 为溶剂， 反应 30.5h， 生成 tert-butyl 4-methyl-4-[[3-[4-[methyl(methylsulfonyl)amino]phenyl]-1-(2- trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxymethyl] piperidine-1-carboxylate
  参考文献：
  名称：

  [EN] KINASE ANTAGONISTS AND METHODS FOR MAKING AND USING THEM
  [FR] ANTAGONISTES DES KINASES, PROCÉDÉS DE FABRICATION ET D'UTILISATION ASSOCIÉS

  摘要：

  本文披露了一种小分子化合物，它们是SGK1拮抗剂，包括这些化合物的配方和药物组合物，以及制备和使用它们的方法，用于治疗、改善、预防、逆转或减缓以下疾病的进展：癌症、肿瘤、转移瘤或对AGC激酶群中包括SGK1的激酶酶的抑制有反应的异型增生或功能异常细胞状况，通过给予AGC激酶抑制剂或拮抗剂。

  公开号：

  WO2020023393A1
• 作为产物：
  描述：

  聚合甲醛 、 4-氨基苯硼酸频哪醇酯 在 sodium methylate 、 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 2.5h， 以26%的产率得到4-(N-甲基氨基)苯硼酸频那醇酯
  参考文献：
  名称：

  新型tech 99m标记的苯基喹喔啉衍生物作为针对阿尔茨海默氏病的β-淀粉样斑块的单光子发射计算机断层扫描成像探头的合成和生物学评估†

  摘要：

  人们强烈期望开发出针对以in-99m标记的阿尔茨海默氏病中针对β淀粉样蛋白（Aβ）斑块的成像探针，这是临床诊断中最常用的放射性同位素。在这项研究中，我们合成了三种新颖的99m Tc配合物与苯基喹喔啉骨架，并评估了它们对Aβ斑块成像的特性。的99米Tc和对应Re配合物与双（氨基乙硫醇）（BAT）作为螯合配位体合成的。在体外使用重组Aβ（1-42）聚集体进行结合亲和力测定中，99m Tc标记的N，N-二甲基化苯基喹喔啉衍生物（99mTc-BAT-C3-PQ-1）和相应的Re复合物对Aβ（1-42）聚集体表现出足够的亲和力。对正常小鼠进行的体内生物分布研究表明，99m Tc-BAT-C3-PQ-1显示出适度的初始大脑摄取和合理的大脑清除能力。一种体外放射自显影检查有99米锝-BAT-C3-PQ-1显示Aβ斑块的脑组织切片的显着标签从的Tg2576转基因小鼠，但不是年龄匹配的对照。99m Tc-B

  DOI：

  10.1039/c6ra28395k

文献信息

• Synthesis of a Novel Library of 1-Substituted Pyrido[1,2-a]benzimidazoles
  作者：Satyanarayana Gadde、Yun Cheuk Leung、Mohan Bhadbade、Belamy B. Cheung、David StC. Black、Naresh Kumar

  DOI：10.1071/ch20173

  日期：——

  The reactivity and synthesis of new analogues of pyrido[1,2-a]benzimidazoles have been explored. Twenty-three derivatives bearing phenoxy, thiophenoxy, aniline, and aryl groups at the 1-position were successfully synthesised in 25–91 % yield, via nucleophilic substitution, Buchwald–Hartwig amination, and Suzuki coupling type processes. Solvent free synthetic protocols were employed to achieve the nucleophilic

  已经研究了吡啶并[1,2- a ]苯并咪唑的新类似物的反应性和合成。通过亲核取代，Buchwald-Hartwig胺化和Suzuki偶联类型工艺，成功合成了1位上带有苯氧基，噻吩氧基，苯胺和芳基的23种衍生物，收率25-91％。采用无溶剂的合成方案，通过空间需求中间体（7a）上的供电子基团或适度吸电子基团实现苯胺的亲核取代。在这项工作期间，一个不寻常的多环杂环被鉴定为副产物：二聚双（吡啶并[1,2- a ]苯并咪唑）。
• [EN] N-SUBSTITUTED INDOLE DERIVATIVES AS PGE2 RECEPTOR MODULATORS<br/>[FR] UTILISATION DE DÉRIVÉS D'INDOLE N-SUBSTITUÉS COMME MODULATEURS DES RÉCEPTEURS DES PGE2
  申请人：ACTELION PHARMACEUTICALS LTD

  公开号：WO2017085198A1

  公开（公告）日：2017-05-26

  The present invention relates to derivativesof formula (I) wherein (R1)n, R2, R3, R4a, R4b, R5a, R5b and Ar1 are as described in the description, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as modulators of the prostaglandin 2 receptors EP2 and/or EP4.

  本发明涉及公式(I)的衍生物，其中(R1)n，R2，R3，R4a，R4b，R5a，R5b和Ar1如描述中所述，其制备方法，其药学上可接受的盐，以及作为药物的用途，含有一个或多个公式(I)化合物的药物组合物，特别是作为前列腺素2受体EP2和/或EP4的调节剂的用途。
• [EN] DIHYDROOXADIAZINONES<br/>[FR] DIHYDROOXADIAZINONES
  申请人：BAYER AG

  公开号：WO2019025562A1

  公开（公告）日：2019-02-07

  The present invention provides dihydrooxydiazinone compounds of general formula (I) : in which R1, R2, R3, and R4, are as defined herein, methods of preparing said compounds, intermediate compounds useful for preparing said compounds, pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing pharmaceutical compositions for the treatment or prophylaxis of diseases, in particular of hyperproliferative diseases, as a sole agent or in combination with other active ingredients.

  本发明提供了一般式(I)的二氢氧二氮酮化合物：其中R1、R2、R3和R4如本文所定义，制备所述化合物的方法，用于制备所述化合物的中间体化合物，包含所述化合物的药物组合物和组合物，以及利用所述化合物制造用于治疗或预防疾病的药物组合物，特别是治疗或预防过度增殖性疾病，作为唯一药剂或与其他活性成分组合使用。
• 2-PYRIDONE ANTIMICROBIAL COMPOSITIONS
  申请人：Emergent Product Development Gaithersburg Inc.

  公开号：EP3034078A1

  公开（公告）日：2016-06-22

  Described are a series of 2-pyridone compounds as a potent and selective new class of type II topoisomerase inhibitors with broad-spectrum antimicrobial activity having the general formula (I); where R1, R2, X, and Y are defined herein Such compounds can be used in methods for treating an infection caused by a gram-positive pathogen, a gram-negative pathogen, or a drug-resistant strains thereof.

  描述了一系列2-吡啶酮化合物，作为一种强效且选择性的新型II型拓扑异构酶抑制剂，具有广谱抗菌活性，其通用公式为（I）；其中R1，R2，X和Y在本文中定义。这类化合物可用于治疗由革兰氏阳性病原体、革兰氏阴性病原体或耐药菌株引起的感染。
• IMIDAZOPYRIDINES AND IMIDAZOPYRAZINES AS LSD1 INHIBITORS
  申请人：Incyte Corporation

  公开号：US20160009712A1

  公开（公告）日：2016-01-14

  The present invention is directed to imidazo[1,5-a]pyridine and imidazo[1,5-a]pyrazine derivatives which are LSD1 inhibitors useful in the treatment of diseases such as cancer.

  本发明涉及咪唑并[1,5-a]吡啶和咪唑并[1,5-a]吡嗪衍生物，这些衍生物是LSD1抑制剂，在治疗癌症等疾病中有用。