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4-氰基-2-氟苯硼酸 | 1150114-77-4

中文名称
4-氰基-2-氟苯硼酸
中文别名
4-氰基-2-氟苯基硼酸;2-氟-4-氰基苯硼酸
英文名称
4-cyano-2-fluorophenylboronic acid
英文别名
2-fluoro-4-cyanophenylboronic acid;(4-cyano-2-fluorophenyl)boronic acid
4-氰基-2-氟苯硼酸化学式
CAS
1150114-77-4
化学式
C7H5BFNO2
mdl
MFCD07644472
分子量
164.932
InChiKey
HFAUMAIVCYTVQR-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    347.9±52.0 °C(Predicted)
  • 密度:
    1.35±0.1 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    1.59
  • 重原子数:
    12
  • 可旋转键数:
    1
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    64.2
  • 氢给体数:
    2
  • 氢受体数:
    4

安全信息

  • 危险性防范说明:
    P305+P351+P338
  • 危险性描述:
    H302,H319

SDS

SDS:caaac36dea6b10fade6c7d6b6038787e
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 4-Cyano-2-fluorophenylboronic acid
Synonyms:

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

Section 3. Composition/information on ingredients.
Ingredient name: 4-Cyano-2-fluorophenylboronic acid
CAS number: 1150114-77-4

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: C7H5BFNO2
Molecular weight: 164.9

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.

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:
    4-氰基-2-氟苯硼酸copper(l) iodide四(三苯基膦)钯1,10-菲罗啉 、 sodium carbonate 、 potassium carbonate 、 sodium hydroxide 作用下, 以 乙醇 为溶剂, 反应 12.0h, 生成 4-(5-(1H-imidazol-1-yl)-3-methylpyridin-2-yl)-3-fluorobenzoic acid
    参考文献:
    名称:
    Discovery of 5-(2-chloro-4′-(1H-imidazol-1-yl)-[1,1′-biphenyl]-4-yl)-1H-tetrazole as potent and orally efficacious S-nitrosoglutathione reductase (GSNOR) inhibitors for the potential treatment of COPD
    摘要:
    Endogenous nitrosothiols (SNOs) including S-nitrosoglutathione (GSNO) serve as reservoir for bioavailable nitric oxide (NO) and mediate NO-based signaling, inflammatory status and smooth muscle function in the lung. GSNOR inhibition increases pulmonary GSNO and induces bronchodilation while reducing inflammation in lung diseases. In this letter, design, synthesis and structure-activity relationships (SAR) of novel imidazole-biaryl-tetrazole based GSNOR inhibitors are described. Many potent inhibitors (30, 39, 41, 42, 44, 45 and 58) were identified with low nanomolar activity (IC(50)s: < 15 nM) along with adequate metabolic stability. Lead compounds 30 and 58 exhibited good exposure and oral bioavailability in mouse pharmacokinetic (PK) study. Compound 30 was selected for further profiling and revealed comparable mouse and rat GSNOR potency, high selectivity against alcohol dehydrogenase (ADH) and carbonyl reductase (CBR1) family of enzymes, low efflux ratio and permeability in PAMPA, a high permeability in CALU-3 assay, significantly low hERG activity and minimal off-target activity. Further, an in vivo efficacy of compound 30 is disclosed in cigarette smoke (CS) induced mouse model for COPD.
    DOI:
    10.1016/j.bmcl.2018.10.012
  • 作为产物:
    描述:
    硼酸三异丙酯3-氟-4-碘苯腈异丙基氯化镁盐酸 作用下, 以 四氢呋喃乙醚 为溶剂, 反应 5.08h, 生成 4-氰基-2-氟苯硼酸
    参考文献:
    名称:
    Optimization of Novel 1-Methyl-1H-Pyrazole-5-carboxamides Leads to High Potency Larval Development Inhibitors of the Barber’s Pole Worm
    摘要:
    A phenotypic screen of a diverse library of small molecules for inhibition of the development of larvae of the parasitic nematode Haemonchus contortus led to the identification of a 1-methyl-1H-pyrazole-5-carboxamide derivative with an IC50 of 0.29 mu M. Medicinal chemistry optimization targeted modifications on the left-hand side (LHS), middle section, and right-hand side (RHS) of the scaffold in order to elucidate the structure-activity relationship (SAR). Strong SAR allowed for the iterative and directed assembly of a focus set of 64 analogues, from which compound 60 was identified as the most potent compound, inhibiting the development of the fourth larval (L4) stage with an IC50 of 0.01 mu M. In contrast, only 18% inhibition of the mammary epithelial cell line MCF10A viability was observed, even at concentrations as high as 50 mu M.
    DOI:
    10.1021/acs.jmedchem.8b01544
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文献信息

  • [EN] N-CYCLOPROPYL-N-PIPERIDINYL-AMIDES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND USES THEREOF<br/>[FR] N-CYCLOPROPYL-N-PIPÉRIDINYL-AMIDES, COMPOSITIONS PHARMACEUTIQUES LES CONTENANT ET LEURS UTILISATIONS
    申请人:BOEHRINGER INGELHEIM INT
    公开号:WO2014019967A1
    公开(公告)日:2014-02-06
    The present invention relates to compounds of general formula (I), wherein R1, LP, HetAr1, (Het)Ar2 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R1、LP、HetAr1、(Het)Ar2和n如申请中所定义,具有有价值的药理特性,特别是结合GPR119受体并调节其活性。
  • 3-(Piperidin-4-ylmethoxy)pyridine Containing Compounds Are Potent Inhibitors of Lysine Specific Demethylase 1
    作者:Fangrui Wu、Chao Zhou、Yuan Yao、Liping Wei、Zizhen Feng、Lisheng Deng、Yongcheng Song
    DOI:10.1021/acs.jmedchem.5b01361
    日期:2016.1.14
    overexpression. We report the design, synthesis, and structure–activity relationships of 3-(piperidin-4-ylmethoxy)pyridine containing compounds as potent LSD1 inhibitors with Ki values as low as 29 nM. These compounds exhibited high selectivity (>160×) against related monoamine oxidase A and B. Enzyme kinetics and docking studies suggested they are competitive inhibitors against a dimethylated H3K4 substrate
    组蛋白赖氨酸残基的甲基化在基因表达调节以及癌症起始中起重要作用。赖氨酸特异性脱甲基酶1(LSD1)负责维持组蛋白H3赖氨酸4(H3K4)的平衡甲基化水平。由于甲基化的H3K4或LSD1过表达的重要功能,LSD1是某些癌症的药物靶标。我们报告了作为有效LSD1抑制剂的含有3-(哌啶-4-基甲氧基)吡啶的化合物(与K i的设计,合成和结构-活性关系)值低至29 nM。这些化合物对相关的单胺氧化酶A和B表现出高选择性(> 160x)。酶动力学和对接研究表明它们是针对二甲基化H3K4底物的竞争性抑制剂,并提供了可能的结合方式。有效的LSD1抑制剂可以增加细胞H3K4甲基化并强烈抑制EC 50值低至280 nM的几种白血病和实体瘤细胞的增殖,而对正常细胞的作用却微不足道。
  • [EN] SUBSTITUTED BENZAZINONES AS ANTIBACTERIAL COMPOUNDS<br/>[FR] BENZAZINONES SUBSTITUÉS À UTILISER EN TANT QUE COMPOSÉS ANTIBACTÉRIENS
    申请人:GLAXOSMITHKLINE IP DEV LTD
    公开号:WO2017098440A1
    公开(公告)日:2017-06-15
    The present invention relates to LpxC antibacterial compounds of Formula (1A), corresponding pharmaceutically acceptable salts thereof, corresponding pharmaceutical compositions:, compound preparation, treatment methods and uses for bacterial infections, especially those caused by gram-negative bacteria.
    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。
  • N-CYCLOPROPYL-N-PIPERIDINYL-AMIDES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND USES THEREOF
    申请人:NOSSE Bernd
    公开号:US20140045823A1
    公开(公告)日:2014-02-13
    The present invention relates to compounds of general formula I, wherein R 1 , L P , HetAr 1 , (Het)Ar 2 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R 1 ,LP,HetAr 1 ,(Het)Ar 2 和n如申请中所定义,具有有价值的药理特性,特别是结合GPR119受体并调节其活性。
  • HETEROCYCLICALLY SUBSTITUTED ARYL COMPOUNDS AS HIF INHIBITORS
    申请人:Härter Michael
    公开号:US20130196964A1
    公开(公告)日:2013-08-01
    The present application relates to novel aryl compounds with heterocyclic substituents, processes for their preparation, their use for treatment and/or prevention of diseases and their use for the preparation of medicaments for treatment and/or prevention of diseases, in particular for treatment and/or prevention of hyperproliferative and angiogenic diseases and those diseases which arise from metabolic adaptation to hypoxic states. Such treatments can be carried out as monotherapy or also in combination with other medicaments or further therapeutic measures.
    本申请涉及具有杂环取代基的新型芳基化合物,其制备方法,它们用于治疗和/或预防疾病以及用于制备治疗和/或预防疾病的药物,特别是用于治疗和/或预防过度增殖和血管生成性疾病以及那些由于代谢适应缺氧状态而引起的疾病。这种治疗可以作为单独治疗进行,也可以与其他药物或进一步治疗措施结合使用。
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