2-(4-甲酰基苯氧基)乙酸叔丁酯 | 276884-77-6

• 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: 2-(4-甲酰基苯氧基)乙酸叔丁酯
• 英文名称: tert-Butyl (4-formylphenoxy)acetate
• 英文别名: tert-butyl 2-(4-formylphenoxy)acetate；4-formylphenoxy-acetic acid tert-butyl ester
• CAS: 276884-77-6
• 化学式: C₁₃H₁₆O₄
• 分子量: 236.268
• InChiKey: TZONEPGXYVZUKR-UHFFFAOYSA-N

物化性质

• 熔点：
  56-57 °C
• 沸点：
  344.0±17.0 °C(Predicted)
• 密度：
  1.118±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 海关编码：
  2918990090
• 储存条件：
  存储条件：2-8°C，密封保存，并确保干燥。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: tert-Butyl 2-(4-formylphenoxy)acetate
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: tert-Butyl 2-(4-formylphenoxy)acetate
CAS number: 276884-77-6

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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, 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: C13H16O4
Molecular weight: 236.3

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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.

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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-(4-甲酰基苯氧基)乙酸叔丁酯 在 对甲苯磺酸 titanium(IV) isopropylate 、 N,O-双三甲硅基乙酰胺 、 水 、 四氯化钛 、 三乙胺 、 三苯基膦 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 、 丙酮 、 甲苯 为溶剂， 反应 36.0h， 生成 {4-[(2R,3R)-3-[(RS)-2-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-2-hydroxy-ethylsulfanyl]-1-(4-fluoro-phenyl)-4-oxo-azetidin-2-yl]-phenoxy}-acetic acid
  参考文献：
  名称：

  WO2006/137797

  摘要：

  公开号：
• 作为产物：
  描述：

  溴乙酸叔丁酯 、 对羟基苯甲醛 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 2-(4-甲酰基苯氧基)乙酸叔丁酯
  参考文献：
  名称：

  发现用于三阴性乳腺癌治疗的新型含溴结构域蛋白 4/酪蛋白激酶 2 诱导细胞凋亡和自噬相关细胞死亡的双靶点抑制剂

  摘要：

  Bromodomain-containing protein 4 (BRD4) 是人类癌症中一个有吸引力的表观遗传靶点。通过酪蛋白激酶 2 (CK2) 抑制 BRD4 的磷酸化是克服癌症治疗耐药性的潜在策略。本研究描述了基于合理药物设计、结构-活性关系以及体外和体内评估的多种 BRD4-CK2 双重抑制剂的合成，并确定44e对 BRD4 具有有效且平衡的活性（IC 50 = 180 nM ) 和 CK2 (IC 50 = 230 nM)。体外实验表明，44e可以抑制MDA-MB-231和MDA-MB-468细胞的增殖并诱导细胞凋亡和自噬相关细胞死亡。在两种体内异种移植小鼠模型中，44e显示出有效的抗癌活性，且没有明显的毒性。综上所述，我们成功合成了第一个高效的 BRD4-CK2 双重抑制剂，有望成为三阴性乳腺癌 (TNBC) 的一种有吸引力的治疗策略。

  DOI：

  10.1021/acs.jmedchem.1c01382

文献信息

• Azabicyclic compounds for the treatment of disease
  申请人：——

  公开号：US20030232853A1

  公开（公告）日：2003-12-18

  The invention provides compounds of Formula I: 1 wherein Azabicyclo is 2 These compounds may be in the form of pharmaceutical salts or compositions, may be in pure enantiomeric form or racemic mixtures, and are useful in pharmaceuticals in which &agr;7 is known to be involved.

  这项发明提供了Formula I的化合物： 其中Azabicyclo是 这些化合物可以是药用盐或组合物的形式，可以是纯对映体形式或混合物，对已知涉及α7的药物具有用处。
• [EN] DIPHENYLAZETIDINONE DERIVATES POSSESSING CHOLESTEROL ABSORPTION INHIBITORY ACTIVITY<br/>[FR] DERIVES DIPHENYLAZETIDINONE A ACTIVITE INHIBITRICE DE L'ABSORPTION DU CHOLESTEROL
  申请人：ASTRAZENECA AB

  公开号：WO2005061452A1

  公开（公告）日：2005-07-07

  Compounds of formula (I) (wherein variable groups are as defined within) pharmaceutically acceptable salts, solvates, solvates of such salts and prodrugs thereof and their use as cholesterol absorption inhibitors for the treatment of hyperlipidaemia are described. Processes for their manufacture and pharmaceutical compositions containing them are also described.

  化合物的结构式（其中变量基团如定义所示）及其药学上可接受的盐、溶剂合物、该类盐的溶剂合物和它们的前药，以及它们作为治疗高脂血症的胆固醇吸收抑制剂的用途被描述。还描述了它们的制备方法和含有它们的药物组合物。
• 4-and 5-alkynyloxindoles and 4-and 5-alkenyloxindoles
  申请人：Hoffmann-La Roche Inc.

  公开号：US06313310B1

  公开（公告）日：2001-11-06

  Disclosed are 4- and 5-alkynyloxindoles as well as 4- and 5-alkenyloxindoles that inhibit or modulate protein kinases, in particular JNK protein kinases. The compounds of the invention and their pharmaceutically acceptable salts, and prodrugs of said compounds, are useful as anti-inflammatory agents, particularly useful in the treatment of rheumatoid arthritis. Also disclosed are pharmaceutical compositions containing the foregoing compounds, methods for the treatment and/or control of inflammation, particularly in the treatment or control of rheumatoid arthritis using these compounds, as well as intermediates useful in the preparation of compounds of the invention.

  揭示了作为蛋白激酶抑制剂或调节剂的4-和5-炔基氧吲哚以及4-和5-烯基氧吲哚，特别是JNK蛋白激酶。本发明的化合物及其药学上可接受的盐，以及该化合物的前药，在抗炎药物中有用，特别适用于类风湿关节炎的治疗。还公开了含有上述化合物的药物组合物，以及使用这些化合物治疗和/或控制炎症的方法，特别是在治疗或控制类风湿关节炎中使用这些化合物，以及在制备本发明化合物中有用的中间体。
• Propionic acid derivatives
  申请人：——

  公开号：US20030032671A1

  公开（公告）日：2003-02-13

  The present application relates to novel potent PPAR-alpha-activating compounds for treating, for example, coronary heart disease, and to their preparation.

  本申请涉及用于治疗冠心病等疾病的新型有效的PPAR-alpha激活化合物及其制备。
• [EN] INDOLINONE DERIVATIVES AS RECEPTOR TYROSINE KINASE IHIBITORS<br/>[FR] DERIVES D'INDOLINONE EN TANT QU'INHIBITEURS DE TYROSINE KINASE DE RECEPTEURS
  申请人：CELL THERAPEUTICS EUROPE SRL

  公开号：WO2005068424A1

  公开（公告）日：2005-07-28

  Novel derivatives of compound (E)-1,3-dihydro-5,6-dimethoxy-3-[(4-hydroxyphenyl)methylene]-2H-indol-2-one and the use thereof for the preparation of medicaments for the treatment of tumors in which the tyrosine kinase activity proteins Met, PDGF-R, FGF-R1, FGF-R3, Kit and the oncoproteins of the Ret family are involved.

  化合物（E）-1,3-二氢-5,6-二甲氧基-3-[(4-羟基苯基)亚甲基]-2H-吲哚-2-酮的新衍生物及其用于制备治疗涉及酪氨酸激酶活性蛋白Met、PDGF-R、FGF-R1、FGF-R3、Kit和Ret家族的oncoproteins的药物的用途。

表征谱图