2-(4-氟-3-硝基苯基)-4,4,5,5-四甲基-1,3,2-二噁硼烷 | 1218791-09-3

• 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-(4-氟-3-硝基苯基)-4,4,5,5-四甲基-1,3,2-二噁硼烷
• 中文别名: 4-氟-3-硝基苯硼酸频哪醇酯
• 英文名称: 2-(4-fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS: 1218791-09-3
• 化学式: C₁₂H₁₅BFNO₄
• mdl: MFCD12546515
• 分子量: 267.065
• InChiKey: QBMHYMHOXGOPAF-UHFFFAOYSA-N

物化性质

• 熔点：
  64-65°
• 沸点：
  355.4±32.0 °C(Predicted)
• 密度：
  1.20±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.03
• 重原子数：
  19
• 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：
  64.3
• 氢给体数：
  0
• 氢受体数：
  5

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-Fluoro-3-nitrophenylboronic acid, pinacol ester
Synonyms: 2-(4-Fluoro-3-nitrophenyl)-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-Fluoro-3-nitrophenylboronic acid, pinacol ester
CAS number: 1218791-09-3

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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: C12H15BFNO4
Molecular weight: 267.1

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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-(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
• 作为产物：
  描述：

  4-溴-1-氟-2-硝基苯 、 联硼酸频那醇酯 在 potassium acetate 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 作用下， 以 1,4-二氧六环 、 水 为溶剂， 以75.5 %的产率得到2-(4-氟-3-硝基苯基)-4,4,5,5-四甲基-1,3,2-二噁硼烷
  参考文献：
  名称：

  N - (3 - (1H-咪唑-2-基)苯基) - 3-苯基丙酰胺衍生物作为一类新型 p97/VCP ATP 酶共价抑制剂的合成和构效关系

  摘要：

  p97的非共价抑制剂已进入临床研究。与非共价抑制剂相比，共价抑制剂在维持抑制效果、提高靶点耐药性方面具有独特的优势。我们之前使用基于活性的蛋白质分析来确定 p97 作为 FL-18 的蛋白质靶标，FL-18 具有独特的苯丙酰胺与咪唑偶联的支架。在这项研究中，我们报告了涉及新支架的彻底的结构-活性-关系研究。总共三轮优化发现了迄今为止最有效的 p97 共价抑制剂。化学蛋白质组学研究表明，新合成的化合物仍然针对 p97 的 C522 残基，并在复杂的整个蛋白质组中保留了选择性。这项研究提供了一套新的 p97 共价抑制剂，以协助其生物学研究和药物发现。

  DOI：

  10.1016/j.ejmech.2023.115094

文献信息

• IDO INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160289171A1

  公开（公告）日：2016-10-06

  There are disclosed compounds that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  已披露的化合物可调节或抑制吲哌酮胺2,3-二氧化酶（IDO）的酶活性，含有该化合物的药物组合物以及利用本发明的化合物治疗增殖性疾病，如癌症、病毒感染和/或炎症性疾病的方法。
• [EN] AMINOPYRIMIDINE DERIVATIVES AND THEIR USE AS ARYL HYDROCARBON RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS D'AMINOPYRIMIDINE ET LEUR UTILISATION EN TANT QUE MODULATEURS DU RÉCEPTEUR D'HYDROCARBURE ARYLE
  申请人：DONG A ST CO LTD

  公开号：WO2021194326A1

  公开（公告）日：2021-09-30

  The present invention relates to novel compounds effective as modulators Aryl hydrocarbon receptor (AhR), pharmaceutical composition comprising the compounds for the modulation of AhR, or prevention or treatment of a disease, disorder, or condition associated with AhR activity, as an active ingredient, and thus, can be useful as a medication for the prevention or treatment of a disease, disorder, or condition associated with AhR activity, in particular, cancer, cancerous condition, tumor, fibrotic disease, condition with dysregulated immune responses, etc.

  本发明涉及作为芳香烃受体（AhR）调节剂的新化合物，包括这些化合物的药物组合物，用作AhR的调节剂，或用作与AhR活性相关的疾病、紊乱或状况的预防或治疗的活性成分，因此，可以作为用于预防或治疗与AhR活性相关的疾病、紊乱或状况的药物，特别是癌症、癌症状况、肿瘤、纤维化疾病、免疫反应紊乱状况等。
• [EN] NOVEL PTEFB INHIBITING MACROCYCLIC COMPOUNDS<br/>[FR] NOUVEAUX COMPOSÉS MACROCYCLIQUES INHIBITEURS DE PTEFB
  申请人：BAYER AG

  公开号：WO2018177889A1

  公开（公告）日：2018-10-04

  The present invention relates to novel modified macrocyclic compounds with improved tolerability of general formula (I) as described and defined herein, and methods for their preparation, their use for the treatment and/or prophylaxis of disorders, in particular of hyper-proliferative disorders and/or virally induced infectious diseases and/or of cardiovascular diseases. The invention further relates to intermediate compounds useful in the preparation of said compounds of general formula (I).

  本发明涉及一种新型改性大环化合物，其通式（I）如本文所述和定义，具有改善的耐受性，以及其制备方法，它们用于治疗和/或预防疾病，特别是高增殖性疾病和/或病毒引起的传染病和/或心血管疾病。该发明还涉及在制备通式（I）所述化合物中有用的中间化合物。
• N-Substituted Valiolamine Derivatives as Potent Inhibitors of Endoplasmic Reticulum α-Glucosidases I and II with Antiviral Activity
  作者：Sharanbasappa S. Karade、Michelle L. Hill、J. L. Kiappes、Rajkumar Manne、Balakishan Aakula、Nicole Zitzmann、Kelly L. Warfield、Anthony M. Treston、Roy A. Mariuzza

  DOI：10.1021/acs.jmedchem.1c01377

  日期：2021.12.23

  however, other glycomimetic compounds are less established. Accordingly, we synthesized a series of N-substituted derivatives of valiolamine, the iminosugar scaffold of type 2 diabetes drug voglibose. To understand the basis for up to 100,000-fold improved inhibitory potency, we determined high-resolution crystal structures of mouse ER α-GluII in complex with valiolamine and 10 derivatives. The structures

  大多数包膜病毒依赖宿主细胞内质网 (ER) 质量控制 (QC) 机制来正确折叠糖蛋白。ERQC 机制的关键 ER α-葡萄糖苷酶 (α-Glu) I 和 II 是开发广谱抗病毒药物的有吸引力的目标。基于脱氧野尻霉素的亚氨基糖已被广泛研究为 ER α-葡萄糖苷酶抑制剂。然而，其他拟糖化合物还不太成熟。因此，我们合成了一系列 N 取代的缬草胺衍生物，它是 2 型糖尿病药物伏格列波糖的亚氨基糖支架。为了了解抑制效力提高多达 100,000 倍的基础，我们确定了小鼠 ER α-GluII 与缬草胺和 10 种衍生物复合的高分辨率晶体结构。这些结构揭示了与所有四个 α-GluII 亚位点的广泛相互作用。体外。本研究介绍了 ERQC 机制的缬胺醇抑制剂作为开发针对现有和新兴病毒的潜在广谱疗法的候选者。
• [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。