3-氨基-4-氟苯硼酸频那醇酯 | 1003575-43-6

• 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-氨基-4-氟苯硼酸频那醇酯
• 中文别名: 3-氨基-4-氟苯基硼酸,频哪醇酯
• 英文名称: 2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• CAS: 1003575-43-6
• 化学式: C₁₂H₁₇BFNO₂
• 分子量: 237.082
• InChiKey: VXNIVUKZNDRJBW-UHFFFAOYSA-N

物化性质

• 熔点：
  54.0-55.1 °C
• 沸点：
  336.8±32.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.5
• 氢给体数：
  1
• 氢受体数：
  4

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: 3-Amino-4-fluorophenylboronic 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: 3-Amino-4-fluorophenylboronic acid, pinacol ester
CAS number: 1003575-43-6

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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, refrigerated.
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: C12H17BFNO2
Molecular weight: 237.1

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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：

  3-氨基-4-氟苯硼酸频那醇酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 sodium hydride 、 sodium carbonate 作用下， 以 乙二醇二甲醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 46.42h， 生成 tert-butyl 5-(5-chloro-2-fluoropyridin-4-yl)-2-fluorophenylcarbamate
  参考文献：
  名称：

  [EN] PHENYL-HETEROARYL AMINE COMPOUNDS AND THEIR USES
  [FR] COMPOSÉS PHÉNYL-HÉTÉROARYL AMINE ET LEURS UTILISATIONS

  摘要：

  本发明提供了一种化合物，其化学式为（I）：及其药用可接受的盐、对映体、立体异构体、转型异构体、互变异构体、二对映异构体或混合物。还提供了使用化合物I的方法来治疗由CDK9介导的疾病或症状，以及包含这些化合物的药物组合物。

  公开号：

  WO2012066065A1
• 作为产物：
  描述：

  2-(4-氟-3-硝基苯基)-4,4,5,5-四甲基-1,3,2-二噁硼烷 在 钯 氮气 、 氢气 、 二氯甲烷 作用下， 以 乙酸乙酯 为溶剂， 反应 2.0h， 以to afford 14 in 100% yield (6.34 g) as a yellow oil的产率得到3-氨基-4-氟苯硼酸频那醇酯
  参考文献：
  名称：

  Pyridazinones, method of making, and method of use thereof

  摘要：

  本文描述了抑制Btk的I式化合物。还描述了包括至少一种I式化合物以及至少一种从载体、佐剂和赋形剂中选择的药用可接受载体的制药组合物。本文还描述了治疗对抑制Btk活性和/或B细胞活性敏感的某些疾病的患者的方法。本文还描述了检测样品中Btk存在的方法。

  公开号：

  US08598174B2

文献信息

• [EN] MK2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS MK2 ET UTILISATIONS ASSOCIÉES
  申请人：CELGENE AVILOMICS RES INC

  公开号：WO2014149164A1

  公开（公告）日：2014-09-25

  The present invention provides compounds, compositions thereof, and methods of using the same.

  本发明提供了化合物、其组合物以及使用方法。
• 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。
• Para-Selective, Iridium-Catalyzed C–H Borylations of Sulfated Phenols, Benzyl Alcohols, and Anilines Directed by Ion-Pair Electrostatic Interactions
  作者：Jose R. Montero Bastidas、Thomas J. Oleskey、Susanne L. Miller、Milton R. Smith、Robert E. Maleczka

  DOI：10.1021/jacs.9b08464

  日期：2019.10.2

  Para C-H borylation (CHB) of tetraalkylammonium sulfates and sulfamates have been achieved using bipyridne-ligated Ir boryl catalysts. Selectivities can be modulated both by the length of the alkyl groups in the tetraalkylammonium cations and the substituents on the bipyridine ligands. Ion-pairing, where the alkyl groups of the cation shield the meta C-H bonds in the conteranions, is proposed to account

  四烷基硫酸铵和氨基磺酸盐的对位 CH 硼化 (CHB) 已使用联吡啶连接的 Ir boryl 催化剂实现。选择性可以通过四烷基铵阳离子中烷基的长度和联吡啶配体上的取代基来调节。离子对，其中阳离子的烷基屏蔽了对位离子中的间位 CH 键，被认为是对位选择性的原因。4,4'-二甲氧基-2,2'-联吡啶配体具有优异的选择性。
• A Photoswitchable Agonist for the Histamine H ₃ Receptor, a Prototypic Family A G‐Protein‐Coupled Receptor
  作者：Niels J. Hauwert、Tamara A. M. Mocking、Daniel Da Costa Pereira、Ken Lion、Yara Huppelschoten、Henry F. Vischer、Iwan J. P. De Esch、Maikel Wijtmans、Rob Leurs

  DOI：10.1002/anie.201813110

  日期：2019.3.26

  Spatiotemporal control over biochemical signaling processes involving G protein‐coupled receptors (GPCRs) is highly desired for dissecting their complex intracellular signaling. We developed sixteen photoswitchable ligands for the human histamine H3 receptor (hH3R). Upon illumination, key compound 65 decreases its affinity for the hH3R by 8.5‐fold and its potency in hH3R‐mediated Gi protein activation by

  解剖G蛋白偶联受体（GPCR）的生化信号转导过程时空控制是非常需要的。我们为人类组胺H 3受体（hH 3 R）开发了16种光开关配体。照射时，键化合物65降低了其为HH的亲和力3由R 8.5倍及在HH效力3 R-介导ģ我通过在蛋白活化20倍，与反式和顺式异构体都用作完全激动剂。在非洲爪蟾卵母细胞中进行实时两电极电压钳实验，65显示了光诱导的hH 3 R活性的快速调节。配体65在组胺受体亚家族之间显示出良好的结合选择性，并且具有良好的光解稳定性。总而言之，65（VUF15000）是第一个被证实在光切换时通过其亲和力和效力而被调节且同时保持其固有活性的光可切换GPCR激动剂，从而使其成为一种用于时空控制GPCR活化的新化学生物学工具。
• [EN] PYRIDAZINONES AND THEIR USE AS BTK INHIBITORS<br/>[FR] PYRIDAZINONES ET LEUR UTILISATION COMME INHIBITEURS DE LA BTK
  申请人：CGI PHARMACEUTICALS INC

  公开号：WO2010056875A1

  公开（公告）日：2010-05-20

  Compounds of Formula (I) that inhibit Btk are described herein. Pharmaceutical compositions comprising at least one compound of Formula (I), together with at least one pharmaceutically acceptable vehicle chosen from carriers, adjuvants, and excipients, are described. Methods of treating patients suffering from certain diseases responsive to inhibition of Btk activity and/ or B-cell activity are described. Methods for determining the presence of Btk in a sample are described.

  本文描述了抑制Btk的化合物(I)。描述了包含至少一种化合物(I)的药物组合物，以及至少一种从载体、辅料和赋形剂中选择的药用可接受载体。描述了治疗对Btk活性和/或B细胞活性抑制敏感的患者的方法。描述了检测样品中Btk存在的方法。