4-乙酰氧基-2-溴-5-甲氧基苯甲醛 | 52783-83-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 中文名称: 4-乙酰氧基-2-溴-5-甲氧基苯甲醛
• 英文名称: 5-bromo-4-formyl-2-methoxyphenyl acetate
• 英文别名: 4-acetoxy-2-bromo-5-methoxybenzaldehyde；(5-bromo-4-formyl-2-methoxyphenyl) acetate
• CAS: 52783-83-2
• 化学式: C₁₀H₉BrO₄
• mdl: MFCD00452230
• 分子量: 273.083
• InChiKey: XDMGEKUQVOHMGM-UHFFFAOYSA-N

物化性质

• 熔点：
  110-113
• 溶解度：
  可溶于氯仿、DCM、乙酸乙酯

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2915390090

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-Acetoxy-2-bromo-5-methoxybenzaldehyde
Synonyms: 5-Bromo-4-formyl-2-methoxyphenyl acetate

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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-Acetoxy-2-bromo-5-methoxybenzaldehyde
CAS number: 52783-83-2

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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: C10H9BrO4
Molecular weight: 273.1

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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, hydrogen bromide.

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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-乙酰氧基-2-溴-5-甲氧基苯甲醛 在 水 、 caesium carbonate 、 sodium hydroxide 作用下， 以 乙腈 为溶剂， 反应 5.0h， 生成 6-溴藜芦醛
  参考文献：
  名称：

  收敛的第一全合成美洛维酮：从毛Mel中分离出的一种密集取代的3-甲氧基-4-喹诺酮。

  摘要：

  抽象的 中，nonrutaceous 3-甲氧基-4-喹诺酮生物碱分离自melovinone的第一全合成马松子属毛白杨报道L.，。通过Suzuki-Miyaura交联反应（从香兰素制备的邻硝基硝基苯甲酸丙酮酯衍生物）和从β-苯乙基溴化物获得的5-苯基-1-戊基三氟硼酸钾之间的聚合反应，以收敛方式获得了目标。偶合之后，进行硝基的化学选择性还原，并进行微波辅助和AcOH促进的环化反应，并重新排列生成的邻氨基苯甲酸丙酮酯。这提供了伪烷烃中间体，其在3-OH上被选择性地甲基化。合成途径能够在11个步骤中实现目标，总收率达到18％。在1合成产物和天然产物的1 H NMR光谱完全一致。 中，nonrutaceous 3-甲氧基-4-喹诺酮生物碱分离自melovinone的第一全合成马松子属毛白杨报道L.，。通过Suzuki-Miyaura交联反应（从香兰素制备的邻硝基硝基苯甲酸丙酮酯衍生物）和从β-苯

  DOI：

  10.1055/s-0039-1690164
• 作为产物：
  描述：

  乙酰香兰素 在 溴 、 potassium bromide 作用下， 以 水 为溶剂， 生成 4-乙酰氧基-2-溴-5-甲氧基苯甲醛
  参考文献：
  名称：

  Exploration of Novel Urolithin C Derivatives as Non-Competitive Inhibitors of Liver Pyruvate Kinase

  摘要：

  肝脏丙酮酸激酶是一种脂肪在肝脏中逐渐积累并最终导致肝硬化的疾病，抑制肝脏丙酮酸激酶有助于阻止或逆转非酒精性脂肪肝。最近，有报道称尿石素 C 是开发肝丙酮酸激酶（PKL）异位抑制剂的新支架。本研究对尿石素 C 进行了全面的结构-活性分析。我们合成了 50 多种类似物，并测试了这些类似物所具有的化学特征。这些数据可为开发更强效、更具选择性的 PKL 异位抑制剂铺平道路。

  DOI：

  10.3390/ph16050668

文献信息

• [EN] cGAS ANTAGONIST COMPOUNDS<br/>[FR] COMPOSÉS ANTAGONISTES DU CGAS
  申请人：IMMUNE SENSOR LLC

  公开号：WO2017176812A1

  公开（公告）日：2017-10-12

  Disclosed are novel compounds of Formula (I) that are cGAS antagonists, methods of preparation of the compounds, pharmaceutical compositions comprising the compounds, and their use in medical therapy.

  揭示了一种新型化合物的化学式（I），这些化合物是cGAS拮抗剂，涉及到这些化合物的制备方法、包含这些化合物的药物组合物，以及它们在医学治疗中的应用。
• [EN] TETRAHYDROQUINOLINE DERIVATIVES USEFUL AS SERINE PROTEASE INHIBITORS<br/>[FR] DERIVES DE TETRAHYDROQUINOLINE UTILES EN TANT QU'INHIBITEURS DE SERINE PROTEASE
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2004080971A1

  公开（公告）日：2004-09-23

  The present invention provides compounds of Formula (I) ; or a stereoisomer or pharmaceutically acceptable salt form thereof, wherein the variables A, B, L1, L2, X1, X2, X3, X4, R4, R5, R13, R14, R15 and R16 are as defined herein. The compounds of Formula (I) are useful as selective inhibitors of serine protease enzymes of the coagulation cascade and/or contact activation system; for example thrombin, factor Xa, factor XIa, factor IXa, factor VIIa and/or plasma kallikrein. In particular, it relates to compounds that are selective factor XIa inhibitors. This invention also relates to pharmaceutical compositions comprising these compounds and methods of treating thromboembolic and/or inflammatory disorders using the same.

  本发明提供了式（I）的化合物；或其立体异构体或药用可接受的盐形式，其中变量A、B、L1、L2、X1、X2、X3、X4、R4、R5、R13、R14、R15和R16如本文所定义。式（I）的化合物可用作凝血级联和/或接触激活系统的丝氨酸蛋白酶酶的选择性抑制剂；例如凝血酶、因子Xa、因子XIa、因子IXa、因子VIIa和/或血浆激肽。具体而言，涉及选择性因子XIa抑制剂的化合物。本发明还涉及包含这些化合物的药物组合物以及使用它们治疗血栓栓塞和/或炎症性疾病的方法。
• [EN] BORON-CONTAINING SMALL MOLECULES<br/>[FR] PETITES MOLÉCULES CONTENANT DU BORE
  申请人：ANACOR PHARMACEUTICALS INC

  公开号：WO2017151489A1

  公开（公告）日：2017-09-08

  Compounds, pharmaceutical formulations, and methods of treating bacterial infections are disclosed.

  化合物、药物配方和治疗细菌感染的方法被披露。
• [EN] THE 5,6-DIMETHOXY-1, 1-DIOXOBENZO(B)THIOPHENE-2-METHYLOXYCARBONYL (DM-BSMOC) AND RELATED AMINO-PROTECTING GROUPS<br/>[FR] 5,6-DIMÉTHOXY-1, 1-DIOXOBENZO(B)THIOPHÈNE-2-MÉTHYLOXYCARBONYL (DM-BSMOC) ET GROUPES AMINO-PROTECTEURS CORRESPONDANTS
  申请人：UNIV MASSACHUSETTS

  公开号：WO2015009837A1

  公开（公告）日：2015-01-22

  Amino acid protecting groups are provided for use in peptide synthesis. Particular compounds disclosed include 5,6-dimethoxy-l,l-dioxobenzo[b]thiophi methyloxycarbonyl (DM-Bsmoc) and related amino-protecting groups.

  氨基酸保护基可用于肽合成。具体披露的化合物包括5,6-二甲氧基-1,1-二氧代苯并[b]噻吩甲氧羰基（DM-Bsmoc）和相关的氨基保护基。
• Aromatic oligomeric compounds useful as mimics of bioactive
  申请人：Rhone-Poulenc Rorer Pharmaceuticals Inc.

  公开号：US05571506A1

  公开（公告）日：1996-11-05

  This invention relates to aromatic oligomeric compounds useful in the treatment of cardiovascular, bone metabolic, hypolipidaemic, neuronal, gastrointestinal and elastase-mediated connective tissue degradation disorders and disorders which may be treated by agents effective in binding DNA, to processes for preparation of such oligomeric compounds, to pharmaceutical compositions including such oligomeric compounds, and to their use in the treatment of such disorders.

  这项发明涉及芳香族寡聚化合物，可用于治疗心血管、骨代谢、降脂、神经、胃肠和弹性酶介导的结缔组织降解紊乱以及可通过有效结合DNA的药物治疗的紊乱，涉及制备这种寡聚化合物的方法，包括这种寡聚化合物的药物组合物，以及它们在治疗这些紊乱中的应用。