4-溴-2-(甲硫磺酰)嘧啶 | 1208538-52-6

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 中文名称: 4-溴-2-(甲硫磺酰)嘧啶
• 中文别名: 4-溴-2-(甲基磺酰基)嘧啶
• 英文名称: 4-bromo-2-(methylsulfonyl)pyrimidine
• 英文别名: 4-bromo-2-methylsulfonylpyrimidine
• CAS: 1208538-52-6
• 化学式: C₅H₅BrN₂O₂S
• 分子量: 237.077
• InChiKey: YOTSMHQEKCYLQI-UHFFFAOYSA-N

物化性质

• 熔点：
  111-112 °C
• 沸点：
  393.7±34.0 °C(Predicted)
• 密度：
  1.771±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2933599090
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Bromo-2-(methylsulfonyl)pyrimidine
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: 4-Bromo-2-(methylsulfonyl)pyrimidine
CAS number: 1208538-52-6

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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.
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: C5H5BrN2O2S
Molecular weight: 237.1

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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 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：

  4-(hydroxymethyl)-3-methoxybenzonitrile 、 4-溴-2-(甲硫磺酰)嘧啶 在 potassium tert-butylate 作用下， 以 四氢呋喃 、 苯甲醇 为溶剂， 反应 1.33h， 生成 4-[(4-bromopyrimidin-2-yl)oxymethyl]-3-methoxy-benzonitrile
  参考文献：
  名称：

  [EN] GLP-1R MODULATING COMPOUNDS
  [FR] COMPOSÉS MODULATEURS DE GLP-1R

  摘要：

  本公开提供GLP-1R激动剂，以及其组合物、方法和试剂盒。这些化合物通常用于治疗人体中GLP-1R介导的疾病或症状。

  公开号：

  WO2021081207A1
• 作为产物：
  描述：

  2-甲硫基-4-氯嘧啶 在 hexaammonium heptamolybdate tetrahydrate 、 三甲基溴硅烷 、 双氧水 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 24.0h， 生成 4-溴-2-(甲硫磺酰)嘧啶
  参考文献：
  名称：

  2-Sufonylpyrimidines作为群体感应抑制剂对铜绿假单胞菌的生物膜形成和eDNA释放的结构-活性关系。

  摘要：

  耐药的铜绿假单胞菌（PA）菌株正在增加，使目前的抗生素治疗无效。因此，迫切需要通过新方法来克服耐药性或恢复抗生素的活性。针对假单胞菌喹诺酮信号定点感应（PQS-QS）系统是一种在不影响PA致病性的情况下消除PA致病性的有趣策略。在这里，我们报告2-磺酰基嘧啶的结构-活性关系，后者先前被确定为PQS受体PqsR和PQS合酶PqsD的双靶标抑制剂。SAR的阐明是通过使用配体效率和配体亲脂性效率的组合方法来选择最有前途的化合物。此外，使用Hansch分析在QSAR的指导下合理地修饰了最有效的抑制剂。最后，这些抑制剂显示出减少生物膜质量和细胞外DNA的能力，这是决定抗生素耐药性的重要因素。

  DOI：

  10.1002/cmdc.201600419

文献信息

• [EN] INHIBITORS OF WDR5 PROTEIN-PROTEIN BINDING<br/>[FR] INHIBITEURS DE LA LIAISON PROTÉINE WDR5-PROTÉINE
  申请人：ONTARIO INST FOR CANCER RES (OICR)

  公开号：WO2017147700A1

  公开（公告）日：2017-09-08

  The present application is directed to compounds of Formula I: compounds comprising these compounds and their uses, for example as medicaments for the treatment of diseases, disorders or conditions mediated or treatable by inhibition of binding between WDR5 protein and its binding partners.

  本申请涉及到Formula I的化合物：包括这些化合物的化合物及其用途，例如作为治疗由于抑制WDR5蛋白与其结合伙伴之间结合而介导或可治疗的疾病、疾病或症状的药物。
• [EN] CARBOXY-BENZIMIDAZOLE GLP-1R MODULATING COMPOUNDS<br/>[FR] COMPOSÉS CARBOXY-BENZIMIDAZOLES MODULATEURS DU GLP-1R
  申请人：GILEAD SCIENCES INC

  公开号：WO2022225914A1

  公开（公告）日：2022-10-27

  The present disclosure provides GLP-1R agonists, and compositions, methods, and kits thereof. Such compounds are generally useful for treating a GLP-1R mediated disease or condition in a human.

  本公开提供GLP-1R激动剂，以及其组合物、方法和工具包。这些化合物通常用于治疗人类GLP-1R介导的疾病或病况。
• Synthesis of Cytimidine through a One-Pot Copper-Mediated Amidation Cascade
  作者：Catherine M. Serrano、Ryan E. Looper

  DOI：10.1021/ol2018196

  日期：2011.10.7

  A concise synthesis of cytimidine was developed utilizing tandem Cu-mediated N-aryl amidations followed by global deprotection. This sequence exploits a regioselective coupling of an iodobenzamide with a halopyrimidine that allows the union of three fragments in a single synthetic manipulation and will permit the efficient and rapid diversification of the cytimidine core.
• [EN] POLYHETEROCYCLIC GLP-1 R MODULATING COMPOUNDS<br/>[FR] COMPOSÉS MODULATEURS DE GLP-1R POLYHÉTÉROCYCLIQUES
  申请人：GILEAD SCIENCES INC

  公开号：WO2022109182A9

  公开（公告）日：2022-12-08
• AMINOPYRIMIDINE AND AMINOTRIAZINE DERIVATIVES AS MYC PROTEIN MODULATORS
  申请人：[en]SANFORD BURNHAM PREBYS MEDICAL DISCOVERY INSTITUTE

  公开号：WO2024044757A1

  公开（公告）日：2024-02-29

  The present disclosure provides compounds and compositions that are useful as MYC protein modulators and methods of using the same for treating MYC-mediated diseases or disorders.