2-氟-4-(甲基磺酰基)苯硼酸 | 957060-85-4

• 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-(甲基磺酰基)苯硼酸
• 中文别名: 2-氟-4-甲砜基苯硼酸；B-[2-氟-4-(甲基磺酰基)]苯硼酸
• 英文名称: 2-fluoro-4-(methylsulfonyl)phenylboronic acid
• 英文别名: [2-fluoro-4-(methanesulfonyl)phenyl]boronic acid；(2-fluoro-4-methylsulfonylphenyl)boronic acid
• CAS: 957060-85-4
• 化学式: C₇H₈BFO₄S
• mdl: MFCD09027248
• 分子量: 218.014
• InChiKey: VTSHDQJNJIIHGS-UHFFFAOYSA-N

物化性质

• 沸点：
  446℃
• 密度：
  1.47
• 闪点：
  224℃

计算性质

• 辛醇/水分配系数(LogP)：
  0.55
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  83
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 海关编码：
  2931900090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
2-Fluoro-4-(methylsulfonyl)phenylboronic acid
Product Name:
Synonyms: 2-Fluoro-4-methylsulfonylphenylboronic acid

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
H335: May cause respiratory irritation
P261: Avoid breathing dust/fume/gas/mist/vapours/spray
Wear protective gloves/protective clothing/eye protection/face protection
P280:
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing
P304+P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing
P405: Store locked up

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Section 3. Composition/information on ingredients.
2-Fluoro-4-(methylsulfonyl)phenylboronic acid
Ingredient name:
CAS number: 957060-85-4

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Section 4. First aid measures
Immediately wash skin with copious amounts of water for at least 15 minutes while removing
Skin contact:
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.
Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
Ingestion:

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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
Not specified
Appearance:
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H8BFO4S
Molecular weight: 218.0

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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, hydrogen fluoride, sulfur 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：

  2-氟-4-(甲基磺酰基)苯硼酸 在 potassium phosphate 、 XPhos Pd G2 、 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 水 为溶剂， 生成 4-(2-fluoro-4-methylsulfonylphenyl)-7-oxa-2,3-diazatricyclo[6.2.1.0^2,6]undeca-3,5-diene-5-carboxylic acid
  参考文献：
  名称：

  [EN] BENZODIAZEPINE DERIVATIVES USEFUL IN TREATING A RESPIRATORY SYNCYTIAL VIRUS INFECTION
  [FR] DÉRIVÉS DE BENZODIAZÉPINE UTILES DANS LE TRAITEMENT D'UNE INFECTION PAR LE VIRUS RESPIRATOIRE SYNCYTIAL

  摘要：

  公式（lb）的苯二氮平衍生物，其中：R1为H或卤素；Y选自O，S，SO，SO2和NR；V，W和X中的一个或两个为N或CH，另一个或两个为CH；R2为以下基团之一：C1-C6烷基，C1-C6羟基烷基，C1-C6卤代烷基，卤素，-OR，-NHR"，-SOmNR2，-SOmR，硝基，-CO2R，-CN，-CONR2，-NHCOR和-NR11R12；每个R独立地为H或C1-C6烷基；R11和R12各自独立地为H或C1-C6烷基；或R11和R12与它们所附着的N原子一起形成（a）可以由连接两个相对位置的环碳原子的-CH2-基桥接的吗啡环，或（b）以下公式（b）的螺环：R"为C3-C6环烷基；m为1或2；n为0、1或2；R3至R10中的每一个独立地选自H，C1-C6烷基，卤素，-OR，-NR2，-NHR"，-SOmNR2，-SOmR，硝基，-CO2R，-CN，-CONR2，-NHCOR，-NR13R14，其中R13和R14与它们所附着的N原子一起形成吗啡环，以及以下选项（i）至（iii）：（i）任意两个与同一碳原子键合的R3至R10形成C3-C6螺环；（ii）任意两个键合到非相邻碳原子的R3至R10形成连接它们所键合的碳原子的C1-C3桥头基团；（iii）任意两个与相邻碳原子键合的R3至R10与它们所键合的碳原子一起形成C3-C6环烷基；上述每个烷基或基团均为直链或支链；它们的药物学上可接受的盐是RSV的抑制剂，因此可用于治疗或预防RSV感染。

  公开号：

  WO2022008912A1
• 作为产物：
  描述：

  1-溴-2-氟-4-碘苯 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 potassium acetate 、 copper diacetate 、 potassium carbonate 、 N,N'-二甲基乙二胺 作用下， 以 1,4-二氧六环 、 二甲基亚砜 为溶剂， 反应 12.0h， 生成 2-氟-4-(甲基磺酰基)苯硼酸
  参考文献：
  名称：

  [EN] MITOGEN-ACTIVATED PROTEIN KINASE (MEK) INHIBITORS
  [FR] INHIBITEURS DE PROTÉINE KINASE ACTIVÉE PAR MITOGÈNE (MEK)

  摘要：

  The present invention is related to compounds of structure (F) as mitogen-activated protein kinase (MEK) inhibitors. (I) The variables are described herein.

  公开号：

  WO2024010925A2

文献信息

• BICYCLIC COMPOUNDS AND USE AS ANTIDIABETICS
  申请人：Fang Jing

  公开号：US20100029650A1

  公开（公告）日：2010-02-04

  The present invention relates to novel compounds that are useful in the treatment of metabolic disorders, particularly type II diabetes mellitus and related disorders, and also to the methods for the making and use of such compounds.

  本发明涉及一种新型化合物，该化合物在治疗代谢性疾病，特别是Ⅱ型糖尿病及相关疾病方面具有用途，并且还涉及制备和使用这种化合物的方法。
• [EN] MODULATORS OF THE GPR119 RECEPTOR AND THE TREATMENT OF DISORDERS RELATED THERETO<br/>[FR] MODULATEURS DU RÉCEPTEUR GPR119 ET TRAITEMENT DE TROUBLES QUI LUI SONT ASSOCIÉS
  申请人：ARENA PHARM INC

  公开号：WO2012135570A1

  公开（公告）日：2012-10-04

  The present invention relates to compounds of Formula (Ia) and pharmaceutically acceptable salts, solvates, and hydrates thereof, that are useful as a single agent or in combination with one or more pharmaceutical agents, such as, an inhibitor of DPP-IV, a biguanide, or an alpha-glucosidase inhibitor, in the treatment of, for example, a disorder selected from: a GPR119-receptor-related disorder; a condition ameliorated by increasing a blood incretin level; a metabolic-related disorder; type 2 diabetes; obesity; and complications related thereto.

  本发明涉及式(Ia)化合物以及药用可接受的盐、溶剂化物和水合物，它们作为单一药剂或与一个或多个药物制剂如DPP-IV抑制剂、双胍类药物或α-葡萄糖苷酶抑制剂联合使用，在例如治疗以下疾病中有用：GPR119受体相关疾病；通过增加血液中肠促胰岛素水平而改善的状况；代谢相关疾病；2型糖尿病；肥胖；及其相关并发症。
• [EN] BRIDGED BICYCLIC PIPERIDINE DERIVATIVES AND METHODS OF USE THEREOF<br/>[FR] DÉRIVÉS DE PIPÉRIDINE BICYCLIQUES PONTÉS ET LEURS PROCÉDÉS D'UTILISATION
  申请人：SCHERING CORP

  公开号：WO2011053688A1

  公开（公告）日：2011-05-05

  The present invention relates to Bridged Bicyclic Piperidine Derivatives, compositions comprising a Bridged Bicyclic Piperidine Derivative, and methods of using the Bridged Bicyclic Piperidine Derivatives for treating or preventing obesity, diabetes, a metabolic disorder, a cardiovascular disease or a disorder related to the activity of GPR119 in a patient.

  本发明涉及桥环双环哌啶衍生物，包括桥环双环哌啶衍生物的组合物，以及使用桥环双环哌啶衍生物治疗或预防患者的肥胖、糖尿病、代谢紊乱、心血管疾病或与GPR119活性相关的疾病的方法。
• Novel 3 H -[1,2,3]triazolo[4,5- c ]pyridine derivatives as GPR119 agonists: Synthesis and structure-activity/solubility relationships
  作者：Daisuke Matsuda、Yohei Kobashi、Ayako Mikami、Madoka Kawamura、Fumiyasu Shiozawa、Kenichi Kawabe、Makoto Hamada、Shinichi Nishimoto、Kayo Kimura、Masako Miyoshi、Noriko Takayama、Hiroyuki Kakinuma、Norikazu Ohtake

  DOI：10.1016/j.bmc.2017.06.014

  日期：2017.8

  We previously reported a novel series of 1H-pyrazolo[3,4-c]pyridine derivatives and the identification of compound 4b as a highly potent GPR119 agonist. However, the advancement of preclinical evaluations of compound 4b is expected to be difficult because of the compound’s significantly poor aqueous solubility (0.71 μM at pH6.8). In this article, we describe the further optimization of compound 4b

  我们先前报道了一系列新型的1 H-吡唑并[3,4- c ]吡啶衍生物，并将化合物4b鉴定为高效GPR119激动剂。但是，由于该化合物的水溶性差（在pH6.8下为0.71μM），因此很难进行化合物4b的临床前评估。在本文中，我们描述了化合物4b的进一步优化，重点是提高其水溶性。优化中央间隔基，左手的芳基和右手的哌啶N-封端基团导致鉴定出强效的GPR119激动剂3 H- [1,2,3]三唑[4,5- c ]]吡啶衍生物32o，具有改善的溶解度（在pH6.8下为15.9μM）。
• [EN] FURO [2, 3 -C] PYRIDINES ACTIVES ON GPR 119<br/>[FR] FURO[2, 3-C]PYRIDINES ACTIVES SUR LE GPR 119
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2013127828A1

  公开（公告）日：2013-09-06

  The present invention relates to compounds of general formula (I), wherein the groups R1, R2, and A are as defined in the application, which have valuable pharmacological properties, and in particular bind to the GPR1 19 receptor and modulate its activity.

  本发明涉及一般式（I）的化合物，其中基团R1、R2和A如申请中定义，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。