5-溴-2-氟-苯磺酰氯 | 339370-40-0

• 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: 5-溴-2-氟-苯磺酰氯
• 中文别名: 5-溴-2-氟苯磺酰氯
• 英文名称: 5-bromo-2-fluorobenzene-1-sulfonyl chloride
• 英文别名: 5-bromo-2-fluorobenzenesulfonyl chloride
• CAS: 339370-40-0
• 化学式: C₆H₃BrClFO₂S
• mdl: MFCD09763690
• 分子量: 273.51
• InChiKey: LLDLTDWAHZBZIQ-UHFFFAOYSA-N

物化性质

• 沸点：
  297.9±25.0 °C(Predicted)
• 密度：
  1.867±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 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：
  42.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2904909090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 5-Bromo-2-fluorobenzenesulphonyl chloride
Synonyms:

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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: 5-Bromo-2-fluorobenzenesulphonyl chloride
CAS number: 339370-40-0

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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, refrigerated.
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: C6H3BrClFO2S
Molecular weight: 273.5

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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 chloride, hydrogen fluoride, hydrogen bromide,
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：

  5-溴-2-氟-苯磺酰氯 在 ammonium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 26.0h， 生成 5-bromo-2-(cyclopropylamino)benzenesulfonamide
  参考文献：
  名称：

  11 C标记的4-环丙基-7-（3-甲氧基苯氧基）-3,4-二氢-2 H-苯并[ e ] [1,2,4]噻二嗪1,1-二氧化物的放射合成及初步评价AMPA受体

  摘要：

  该α -氨基-3-羟基-5-甲基-4-异恶唑丙酸受体（的AMPARs）属于家族离子型跨膜受体谷氨酸（离子型谷氨酸受体），其在神经系统疾病和神经变性疾病的病理学牵连的。受最近开发的AMPAR的正变构调节剂的启发，4-环丙基-7-（3-甲氧基苯氧基）-3,4-二氢-2 H-苯并[ e ] [1]，[2]，[4]噻二嗪1 1-二氧化物（16 ; EC 50 = 2.0 nM），我们为N保护的酚类前体13设计了一条新的合成路线，并有效地对PET配体进行了放射性标记[ 11 C] AMPA-1905（[ 11 C]16）在高放射化学产率和高摩尔活性中使用改良的一锅两步策略。进行了初步的体内评估，以研究[ 11 C] 16作为AMPAR成像的潜在PET探针的适用性。

  DOI：

  10.1016/j.tetlet.2020.151635
• 作为产物：
  描述：

  对溴氟苯 在 氯磺酸 作用下， 反应 2.5h， 以76%的产率得到5-溴-2-氟-苯磺酰氯
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS FOR USE IN TREATING SKIN DISORDERS
  [FR] COMPOSÉS ET COMPOSITIONS POUR LEUR UTILISATION DANS LE TRAITEMENT DE TROUBLES CUTANÉS

  摘要：

  提供了一种公式（XXXII）的化合物或药用可接受的盐、溶剂化物、水合物、立体异构体或生理功能衍生物，其中R1、R2、R3、G、A、E、n、p和q在此定义。此外，还提供了包含公式（XXXII）化合物的组合物，以及使用公式（XXXII）化合物的方法，例如，在治疗或预防皮肤病中的应用。

  公开号：

  WO2021154966A1

文献信息

• Discovery of <i>N</i>-[4-(1<i>H</i>-Pyrazolo[3,4-<i>b</i>]pyrazin-6-yl)-phenyl]-sulfonamides as Highly Active and Selective SGK1 Inhibitors
  作者：Nis Halland、Friedemann Schmidt、Tilo Weiss、Joachim Saas、Ziyu Li、Jörg Czech、Matthias Dreyer、Armin Hofmeister、Katharina Mertsch、Uwe Dietz、Carsten Strübing、Marc Nazare

  DOI：10.1021/ml5003376

  日期：2015.1.8

  From a virtual screening starting point, inhibitors of the serum and glucocorticoid regulated kinase 1 were developed through a combination of classical medicinal chemistry and library approaches. This resulted in highly active small molecules with nanomolar activity and a good overall in vitro and ADME profile. Furthermore, the compounds exhibited unusually high kinase and off-target selectivity due

  从虚拟筛选的起点出发，通过结合经典药物化学和文库方法开发了血清和糖皮质激素调节激酶1抑制剂。这产生了具有纳摩尔活性并具有良好的整体体外和ADME谱的高活性小分子。此外，由于其刚性结构，这些化合物显示出异常高的激酶和脱靶选择性。
• HETEROCYCLIC COMPOUND
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20190169166A1

  公开（公告）日：2019-06-06

  Provided is a heterocyclic compound that may have a GCN2 inhibitory action, and is expected to be useful for the prophylaxis or treatment of GCN2 associated diseases including cancer and the like. A compound represented by the formula (I): wherein each symbol is as described in the DESCRIPTION, or a salt thereof.

  提供的是一种可能具有GCN2抑制作用的杂环化合物，预计可用于预防或治疗与GCN2相关的疾病，包括癌症等。一种由以下式（I）表示的化合物： 其中每个符号如描述中所述，或其盐。
• [EN] WDR5-MYC INHIBITORS<br/>[FR] INHIBITEURS DE WDR5-MYC
  申请人：UNIV VANDERBILT

  公开号：WO2021021951A1

  公开（公告）日：2021-02-04

  Substituted N-phenyl sulfonamide compounds inhibit WDR5-MYC interactions, and the compounds and their pharmaceutical compositions are useful for treating disorders and conditions in a subject, such as cancer cell proliferation.

  取代的N-苯基磺酰胺化合物可以抑制WDR5-MYC相互作用，这些化合物及其药物组合物可用于治疗受试者中的疾病和状况，如癌细胞增殖。
• [EN] SUBSTITUTED BENZOFURANYL AND BENZOXAZOLYL COMPOUNDS AND USES THEREOF<br/>[FR] BENZOFURANYLES ET BENZOXAZOLYLES SUBSTITUÉS ET LEURS UTILISATIONS
  申请人：KARYOPHARM THERAPEUTICS INC

  公开号：WO2015003166A1

  公开（公告）日：2015-01-08

  The invention generally relates to substituted benzofuranyl and substituted benzoxazolyl compounds, and more particularly to a compound represented by Structural Formula (A) : or a pharmaceutically acceptable salt thereof, wherein the variables are as defined and described herein. The invention also includes the synthesis and use of a compound of Structural Formula (A), or a pharmaceutically acceptable salt or composition thereof, e.g., in the treatment of cancer (e.g., mantle cell lymphoma), and other diseases and disorders.

  这项发明通常涉及取代苯并呋喃基和取代苯并噁唑基化合物，更具体地涉及一种由结构式（A）表示的化合物：或其药学上可接受的盐，其中变量如本文所定义和描述。该发明还包括合成和使用结构式（A）的化合物，或其药学上可接受的盐或组合物，例如，在癌症（例如，外套细胞淋巴瘤）和其他疾病和疾病的治疗中。
• [EN] MODULATORS OF THE BETA-3 ADRENERGIC RECEPTOR USEFUL FOR THE TREATMENT OR PREVENTION OF DISORDERS RELATED THERETO<br/>[FR] MODULATEURS DU RÉCEPTEUR ADRÉNERGIQUE BÊTA 3 UTILE DANS LE TRAITEMENT OU LA PRÉVENTION DE TROUBLES ASSOCIÉS À CEUX-CI
  申请人：ARENA PHARM INC

  公开号：WO2017214002A1

  公开（公告）日：2017-12-14

  The present invention relates to compounds of Formula (Ia) and pharmaceutical compositions thereof that modulate the activity of the beta-3 adrenergic receptor. Compounds of the present invention and pharmaceutical compositions thereof are directed to methods useful in the treatment of a beta-3 adrenergic receptor-mediated disorder, such as, heart failure; cardiac performance in heart failure; mortality, reinfarction, and/or hospitalization in connection with heart failure; acute heart failure; acute decompensated heart failure; congestive heart failure; severe congestive heart failure; organ damage associated with heart failure (e.g., kidney damage or failure, heart valve problems, heart rhythm problems, and/or liver damage); heart failure due to left ventricular dysfunction; heart failure with normal ejection fraction; cardiovascular mortality following myocardial infarction; cardiovascular mortality in patients with left ventricular failure or left ventricular dysfunction; left ventricular failure; left ventricular dysfunction; class II heart failure using the New York Heart Association (NYHA) classification system; class III heart failure using the New York Heart Association (NYHA) classification system; class IV heart failure using the New York Heart Association (NYHA) classification system; LVEF < 40% by radionuclide ventriculography; LVEF ≤35% by echocardiography or ventricular contrast angiography; and conditions related thereto.

  本发明涉及式(Ia)化合物及其调节β-3肾上腺素能受体活性的药物组合物。本发明的化合物及其药物组合物针对治疗β-3肾上腺素能受体介导的疾病的方法，例如心力衰竭；心力衰竭中的心脏功能；与心力衰竭相关的死亡率、再梗死和/或住院；急性心力衰竭；急性失代偿性心力衰竭；充血性心力衰竭；重度充血性心力衰竭；与心力衰竭相关的器官损伤（例如肾损伤或衰竭、心脏瓣膜问题、心律问题和/或肝损伤）；因左室功能障碍引起的心力衰竭；射血分数正常的心力衰竭；心肌梗死后心血管死亡率；左室衰竭或左室功能障碍患者的心血管死亡率；左室衰竭；左室功能障碍；纽约心脏协会（NYHA）分类系统的II级心力衰竭；纽约心脏协会（NYHA）分类系统的III级心力衰竭；纽约心脏协会（NYHA）分类系统的IV级心力衰竭；放射性核素心室造影LVEF<40%；超声心动图或心室对比血管造影LVEF≤35%；以及相关病症。