N-甲基-3-硼-4-氟苯甲酰胺 | 874289-40-4

• 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: N-甲基-3-硼-4-氟苯甲酰胺
• 中文别名: 2-氟-5-(甲基氨基甲酰)苯硼酸
• 英文名称: (2-fluoro-5-(methylcarbamoyl)phenyl)boronic acid
• 英文别名: [2-fluoro-5-(methylcarbamoyl)phenyl]boronic acid
• CAS: 874289-40-4
• 化学式: C₈H₉BFNO₃
• mdl: MFCD08436028
• 分子量: 196.974
• InChiKey: YOQRSSHEHKHAGS-UHFFFAOYSA-N

物化性质

• 熔点：
  174-176
• 密度：
  1.31±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.68
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  69.6
• 氢给体数：
  3
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2931900090
• 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
N-Methyl 3-borono-4-fluorobenzamide
Product Name:
Synonyms: 2-Fluoro-5-(methylcarbamoyl)phenylboronic 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.
N-Methyl 3-borono-4-fluorobenzamide
Ingredient name:
CAS number: 874289-40-4

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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: C8H9BFNO3
Molecular weight: 197.0

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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, 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-碘-4-溴氟苯 、 N-甲基-3-硼-4-氟苯甲酰胺 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 四(三苯基膦)钯 、 potassium acetate 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 31.0h， 生成 2',6-difluoro-N-methyl-5'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)biphenyl-3-carboxamide
  参考文献：
  名称：

  [EN] IMIDAZOPYRIDAZINE DERIVATIVES AS MODULATORS OF THE GABAA RECEPTOR ACTIVITY.
  [FR] DÉRIVÉS D'IMIDAZOPYRIDAZINE UTILISÉS COMME MODULATEURS DE L'ACTIVITÉ DES RÉCEPTEURS GABAA.

  摘要：

  本发明涉及咪唑吡啶并嗪衍生物。更具体地，涉及式(I)的4-(联苯基-3-基)-7H-咪唑并嗪衍生物及其药学上可接受的盐，其中R1、R2、R3、R4、R和R6如描述中所定义。本发明的咪唑吡啶并嗪衍生物调节GABAA受体的活性。它们在治疗多种疾病，包括疼痛方面具有用处。

  公开号：

  WO2015189744A1

文献信息

• SUBSTITUTED PHENYLALANINE DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160244437A1

  公开（公告）日：2016-08-25

  The invention relates to substituted phenylalanine derivatives and to processes for preparation thereof, and to the use thereof for production of medicaments for the treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and/or severe perioperative blood loss.

  本发明涉及取代苯丙氨酸衍生物及其制备方法，以及将其用于生产用于治疗和/或预防疾病的药物，特别是心血管疾病和/或严重围手术期失血的药物。
• Pyrido[3,2-E]Pyrazines, Process For Preparing The Same, And Their Use As Inhibitors Of Phosphodiesterase 10
  申请人：Malamas Michael S.

  公开号：US20090143361A1

  公开（公告）日：2009-06-04

  The invention relates to pyrido[3,2-e]pyrazines, to processes for preparing them, to pharmaceutical compositions which comprise these compounds and to the pharmaceutical use of these compounds, which are inhibitors of phosphodiesterase 10, as active compounds for treating central nervous system disorders, obesity, and metabolic disorders.

  本发明涉及吡啶并[3,2-e]吡嗪、其制备方法、包含这些化合物的制药组合物以及这些化合物的药物用途，它们是磷酸二酯酶10的抑制剂，作为治疗中枢神经系统疾病、肥胖症和代谢紊乱的活性化合物。
• Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3
  作者：Artem Shvartsbart、Jeremy J. Roach、Michael R. Witten、Holly Koblish、Jennifer J. Harris、Maryanne Covington、Rodrigo Hess、Luping Lin、Michelle Frascella、Lisa Truong、Lynn Leffet、Patricia Conlen、Elham Beshad、Ron Klabe、Kamna Katiyar、Laura Kaldon、Ruth Young-Sciame、Xin He、Susan Petusky、Kwang-Jong Chen、April Horsey、Hsiang-Ting Lei、Leslie B. Epling、Marc C. Deller、Oleg Vechorkin、Wenqing Yao

  DOI：10.1021/acs.jmedchem.2c01366

  日期：2022.11.24

  Herein, we present the discovery and optimization of novel FGFR2/3 inhibitors that largely maintain potency for the common gatekeeper mutants and have excellent selectivity over FGFR1. A combination of meticulous structure–activity relationship (SAR) analysis, structure-based drug design, and medicinal chemistry rationale ultimately led to compound 29, a potent and selective FGFR2/3 inhibitor with

  成纤维细胞生长因子受体 (FGFR) 信号通路的上调与多种癌症类型有关，包括胆管癌和膀胱癌。因此，FGFR 的小分子抑制已成为患有这些疾病的患者的有前途的疗法。第一代泛 FGFR 抑制剂虽然非常有效，但有几个缺点。这些包括与治疗相关的高磷酸盐血症和突变激酶的效力显着丧失。在此，我们介绍了新型 FGFR2/3 抑制剂的发现和优化，这些抑制剂在很大程度上保持了对常见网守突变体的效力，并且对 FGFR1 具有出色的选择性。细致的构效关系 (SAR) 分析、基于结构的药物设计和药物化学原理的结合最终导致了化合物29，一种有效的选择性 FGFR2/3 抑制剂，在大鼠体内具有出色的体外吸收、分布、代谢、排泄 (ADME) 和药代动力学。对一种密切相关的化合物进行的药效学研究表明，可以实现对下游 ERK 磷酸化的最大抑制，而对血清磷酸盐水平没有显着影响（相对于载体）。
• [EN] TRICYCLIC COMPOUNDS AS INHIBITORS OF KRAS<br/>[FR] COMPOSÉS TRICYCLIQUES UTILES EN TANT QU'INHIBITEURS DE KRAS
  申请人：[en]INCYTE CORPORATION

  公开号：WO2023287896A1

  公开（公告）日：2023-01-19

  Disclosed are compounds of Formula (I), methods of using the compounds for inhibiting KRAS activity and pharmaceutical compositions comprising such compounds. The compounds are useful in treating, preventing or ameliorating diseases or disorders associated with KRAS activity such as cancer.
• WO2023/49367
  申请人：——

  公开号：——

  公开（公告）日：——