2-氟-4-溴甲基苯硼酸酯 | 1029439-49-3

• 物质功能分类: 化学试剂 - 有机试剂 - 磺酸/亚磺酸
• 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-氟-4-溴甲基苯硼酸酯
• 中文别名: 4-溴甲基-2-氟苯基硼酸频哪醇酯
• 英文名称: 2-(4-(bromomethyl)-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• 英文别名: 2-[4-(bromomethyl)-2-fluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• CAS: 1029439-49-3
• 化学式: C₁₃H₁₇BBrFO₂
• 分子量: 314.99
• InChiKey: QOCYLABQSVWXGE-UHFFFAOYSA-N

物化性质

• 熔点：
  62-64℃
• 沸点：
  348.3±37.0 °C(Predicted)
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.02
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090
• 包装等级：
  II
• 危险类别：
  8
• 危险性防范说明：
  P260,P264,P270,P280,P301+P330+P331,P303+P361+P353,P304+P340,P305+P351+P338,P310,P363,P405,P501
• 危险品运输编号：
  3261
• 危险性描述：
  H302,H314
• 储存条件：
  室温

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 4-Bromomethyl-2-fluorophenylboronic acid pinacol ester
Synonyms: 2-(4-(Bromomethyl)-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: 4-Bromomethyl-2-fluorophenylboronic acid pinacol ester
CAS number: 1029439-49-3

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C13H17BBrFO2
Molecular weight: 315.0

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride, hydrogen bromide.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氟-4-溴甲基苯硼酸酯 在 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 3.25h， 生成 3-[4-[5-(4-Tert-butylphenyl)pyrimidin-2-yl]-3-fluorophenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid
  参考文献：
  名称：

  [EN] GLP-1 RECEPTOR MODULATORS
  [FR] NOUVEAUX MODULATEURS DU RÉCEPTEUR DU GLP-1

  摘要：

  提供了一些化合物，这些化合物可以调节胰高血糖素样肽1（GLP-1）受体，以及它们的合成方法，以及它们的治疗和/或预防使用方法。这类化合物可以单独作为GLP-1受体的调节剂或增强剂，或者与肠促胰岛素肽（如GLP-1(7-36)和GLP-1(9-36)）一起使用，或者与基于肽的治疗方法（如艾塞那肽和利拉鲁肽）一起使用，并具有以下一般结构（其中"^^^^"代表化合物的R和S形式中的一个或两个）(I) 其中A、B、C、Y1、Y2、Z、R1、R2、R3、R4、R5、W1、n、p和q的定义如下。

  公开号：

  WO2016094729A1
• 作为产物：
  描述：

  2-氟-4-甲基苯硼酸频哪醇酯 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 作用下， 以 乙腈 为溶剂， 生成 2-氟-4-溴甲基苯硼酸酯
  参考文献：
  名称：

  [EN] SUBSTITUTED BENZAZINONES AS ANTIBACTERIAL COMPOUNDS
  [FR] BENZAZINONES SUBSTITUÉS À UTILISER EN TANT QUE COMPOSÉS ANTIBACTÉRIENS

  摘要：

  该发明涉及Formula (1A)的LpxC抗菌化合物，其相应的药学上可接受的盐，相应的药物组合物，化合物制备，细菌感染的治疗方法和用途，特别是由革兰氏阴性细菌引起的感染。

  公开号：

  WO2017098440A1

文献信息

• [EN] FUSED DIHYDROPYRANS AS GPR119 MODULATORS FOR THE TREATMENT OF DIABETES, OBESITY AND RELATED DISEASES<br/>[FR] DIHYDROPYRANNES FONDUS UTILISÉS COMME MODULATEURS DE GPR119 POUR TRAITER LE DIABÈTE, L'OBÉSITÉ ET LES MALADIES ASSOCIÉES
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2012080476A1

  公开（公告）日：2012-06-21

  The present invention relates to compounds of general formula (I), wherein the groups R1, LP, LQ, X1, X2, X3, Ar and n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及一般式（I）的化合物，其中基团R1、LP、LQ、X1、X2、X3、Ar和n如申请中所定义，具有有价值的药理特性，特别是结合到GPR119受体并调节其活性。
• Compounds, pharmaceutical compositions and uses thereof
  申请人：HIMMELSBACH Frank

  公开号：US20120322784A1

  公开（公告）日：2012-12-20

  The present invention relates to compounds of formula I, wherein the groups R 1 , L P , L Q , X 1 , X 2 , X 3 , Ar and n are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR119 receptor and modulate its activity.

  本发明涉及公式I的化合物， 其中R 1 ，LP，LQ，X 1 ，X 2 ，X 3 ，Ar和n的定义如申请中所述，具有有价值的药理特性，特别是结合GPR119受体并调节其活性。
• [EN] PCL COMPOUNDS, COMPOSITIONS, AND METHODS OF USE THEREOF<br/>[FR] COMPOSÉS PCL, COMPOSITIONS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV ILLINOIS

  公开号：WO2014127360A1

  公开（公告）日：2014-08-21

  Disclosed herein are compounds useful for detecting oxidants in a living cell, in a multicellular organism, or in a cell-free sample. In particular, disclosed herein are bioluminescent reporter compounds, and more particularly, fluorinated peroxy-caged- luciferin (PCL) compounds, compositions comprising such compounds, methods of using such compounds and compositions, and processes for preparing such compounds. Also disclosed herein are kits and methods for detecting and measuring peroxynitrite, and optionally, additional oxidants in a living cell, in a multicellular organism, or in a cell-free sample.

  本文披露了一些化合物，用于在活细胞、多细胞生物或无细胞样品中检测氧化剂。具体而言，本文披露了生物发光报告化合物，尤其是氟代过氧化物-包埋-路西非因（PCL）化合物，包括这种化合物的组合物，使用这种化合物和组合物的方法以及制备这种化合物的过程。本文还披露了用于检测和测量过硝酸盐和可选的其他氧化剂在活细胞、多细胞生物或无细胞样品中的试剂盒和方法。
• NOVEL GLP-1 RECEPTOR MODULATORS
  申请人：Receptos, Inc.

  公开号：US20150011527A1

  公开（公告）日：2015-01-08

  Compounds are provided that modulate the glucagon-like peptide 1 (GLP-1) receptor, as well as methods of their synthesis, and methods of their therapeutic and/or prophylactic use. Such compounds can act as modulators or potentiators of GLP-1 receptor on their own, or with incretin peptides such as GLP-1(7-36) and GLP-1(9-36), or with peptide-based therapies, such as exenatide and liraglutide, and have the following general structure (where “ ” represents either or both the R and S form of the compound): where A, B, C, Y 1 , Y 2 , Z, R 1 , R 2 , R 3 , R 4 , R 5 , W 1 , n, p and q are as defined herein.

  本文提供了调节胰高血糖素样肽1（GLP-1）受体的化合物，以及它们的合成方法和治疗和/或预防使用方法。这些化合物可以作为GLP-1受体的调节剂或增效剂，单独使用或与肠促胰高血糖素肽（如GLP-1（7-36）和GLP-1（9-36））或基于肽的治疗（如exenatide和liraglutide）一起使用，并具有以下一般结构（其中“”表示化合物的R和S形式或两者都可以）：其中A、B、C、Y1、Y2、Z、R1、R2、R3、R4、R5、W1、n、p和q如本文所定义。
• GLP-1 receptor modulators
  申请人：Receptos, Inc.

  公开号：US09260427B2

  公开（公告）日：2016-02-16

  Compounds are provided that modulate the glucagon-like peptide 1 (GLP-1) receptor, as well as methods of their synthesis, and methods of their therapeutic and/or prophylactic use. Such compounds can act as modulators or potentiators of GLP-1 receptor on their own, or with incretin peptides such as GLP-1(7-36) and GLP-1(9-36), or with peptide-based therapies, such as exenatide and liraglutide, and have the following general structure (where “” represents either or both the R and S form of the compound): where A, B, C, Y1, Y2, Z, R1, R2, R3, R4, R5, W1, n, p and q are as defined herein.

  提供了一些调节类胰高血糖素肽-1（GLP-1）受体的化合物，以及它们的合成方法和治疗和/或预防使用方法。这些化合物可以作为GLP-1受体的调节剂或增强剂，可以单独使用，也可以与类胰高血糖素肽如GLP-1（7-36）和GLP-1（9-36）或肽基治疗如exenatide和liraglutide一起使用，并具有以下一般结构（其中“”表示化合物的R和S形式中的一个或两个）：其中A、B、C、Y1、Y2、Z、R1、R2、R3、R4、R5、W1、n、p和q如本文所定义。