2-乙氧基-4-叔丁基苯甲酸 | 796875-53-1

• 物质功能分类: 化学试剂 - 有机试剂 - 芳烃
• 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-乙氧基-4-叔丁基苯甲酸
• 中文别名: 4-叔丁基-2-乙氧基苯甲酸
• 英文名称: 4-(tert-butyl)-2-ethoxybenzoic acid
• 英文别名: 4-Tert-butyl-2-ethoxybenzoic acid
• CAS: 796875-53-1
• 化学式: C₁₃H₁₈O₃
• mdl: MFCD07366640
• 分子量: 222.284
• InChiKey: UZRSFWUQUGFVBS-UHFFFAOYSA-N

物化性质

• 沸点：
  329.6±35.0 °C(Predicted)
• 密度：
  1.062±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2918990090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-tert-Butyl-2-ethoxy-benzoic acid
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-tert-Butyl-2-ethoxy-benzoic acid
CAS number: 796875-53-1

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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: C13H18O3
Molecular weight: 222.3

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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-乙氧基-4-叔丁基苯甲酸 在 草酰氯 、 N,N-二异丙基乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 12.5h， 生成 2-(4-tert-butyl-2-ethoxyphenyl)-5-(4-chlorophenyl)-4,5-dihydro-1H-imidazole
  参考文献：
  名称：

  Deconstruction of a Nutlin: Dissecting the Binding Determinants of a Potent Protein–Protein Interaction Inhibitor

  摘要：

  Protein-protein interaction (PPI) systems represent a rich potential source of targets for drug discovery, but historically have proven to be difficult, particularly in the lead. identification stage. Application of the fragment-based approach may help toward success with this target class. To provide an example toward understanding the potential issues associated with such an application, we have deconstructed one of the best established protein-protein inhibitors, the Nutlin series that inhibits the interaction between MDM2 and p53, into fragments, and surveyed the resulting binding properties using heteronuclear single quantum coherence nuclear magnetic resonance (HSQC NMR), surface plasmon resonance (SPR), and X-ray crystallography. We report the relative contributions toward binding affinity for each key substituents of the Nutlin molecule and show that this series could hypothetically have been discovered via fragment approach. We find that the smallest fragment of Nutlin that retains binding accesses two subpockets of MDM2 and has a molecular weight at the high end of the range that normally defines fragments.

  DOI：

  10.1021/ml400062c
• 作为产物：
  描述：

  3-叔丁基苯酚 在 potassium tert-butylate 、 溴 、 碘 、 magnesium 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 10.5h， 生成 2-乙氧基-4-叔丁基苯甲酸
  参考文献：
  名称：

  实用合成的Nutlin类似物的顺式-4,5-双（4-氯苯基）咪唑啉中间体

  摘要：

  报道了Nutlin类似物的关键中间体顺式-4,5-双（4-氯苯基）咪唑啉的实用合成。硼酸催化内消旋-双（4-氯苯基）乙烷-1，2-二胺与苯甲酸的直接缩合反应制得标题化合物，产率为81–88％。该工艺已在中试工厂成功扩大规模，产生了超过15千克的产品。

  DOI：

  10.1021/op300254q

文献信息

• Iridium‐Catalyzed Annulation Reactions of Thiophenes with Carboxylic Acids: Direct Evidence for a Heck‐type Pathway
  作者：Guangying Tan、Qiulin You、Jingbo Lan、Jingsong You

  DOI：10.1002/anie.201802539

  日期：2018.5.22

  The functionalization of thiophenes is a fundamental and important reaction. Herein, we disclose iridium‐catalyzed one‐pot annulation reactions of (benzo)thiophenes with (hetero)aromatic or α,β‐unsaturated carboxylic acids, which afford thiophene‐fused coumarin‐type frameworks. Dearomatization reactions of 2‐substituted thiophenes with α,β‐unsaturated carboxylic acids deliver various thiophene‐containing

  噻吩的功能化是一个基本而重要的反应。本文中，我们公开了铱催化的（苯并）噻吩与（杂）芳族或α，β-不饱和羧酸的单锅环化反应，这些反应提供了噻吩稠合的香豆素型骨架。2个取代的噻吩与α，β-不饱和羧酸的脱芳香化反应可提供各种含噻吩的螺环产物。两个相互关联的反应的发生为Heck型途径提供了直接的证据。的机械方案在此描述是从S明显不同È Ar和在充分描述的氧化C-H / C-H的交叉耦合与其它杂芳烃噻吩的反应中遇到的金属化一致-protodemetalation（CMD）途径。
• 4,4,5,5, Tetrasubstituted imidazolines
  申请人：Ding Qingjie

  公开号：US20070129416A1

  公开（公告）日：2007-06-07

  There is provided a compound of formula I and the pharmaceutically acceptable salts and esters thereof wherein X 1 , X 2 , R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are herein described. The compounds exhibit activity as anticancer agents.

  提供了一种公式I的化合物以及其药用可接受的盐和酯，其中X1，X2，R1，R2，R3，R4，R5和R6如本文所述。这些化合物作为抗癌药物表现活性。
• Small Molecules Simultaneously Inhibiting p53-Murine Double Minute 2 (MDM2) Interaction and Histone Deacetylases (HDACs): Discovery of Novel Multitargeting Antitumor Agents
  作者：Shipeng He、Guoqiang Dong、Shanchao Wu、Kun Fang、Zhenyuan Miao、Wei Wang、Chunquan Sheng

  DOI：10.1021/acs.jmedchem.8b00664

  日期：2018.8.23

  interaction and histone deacetylases (HDACs) are important targets in antitumor drug development. Inspired by the synergistic effects between MDM2 and HDACs, the first MDM2/HDACs dual inhibitors were identified, which showed excellent activities against both targets. In particular, compound 14d was proven to be a potent and orally active MDM2/HDAC dual inhibitor, whose antitumor mechanisms were validated in

  p53-小鼠双分钟2（MDM2）相互作用和组蛋白脱乙酰基酶（HDACs）是抗肿瘤药物开发中的重要目标。受MDM2和HDAC之间的协同作用的启发，确定了首批MDM2 / HDACs双重抑制剂，它们对两个靶标均表现出出色的活性。特别是，化合物14d被证明是一种有效且具有口服活性的MDM2 / HDAC双重抑制剂，其抗肿瘤机制已在癌细胞中得到验证。化合物14d在A549异种移植模型中显示出优异的体内抗肿瘤能力，为开发新型抗肿瘤剂提供了有希望的先导化合物。同样，这项概念验证研究为多靶点抗肿瘤药物发现提供了一种新颖而有效的策略。
• [EN] BIFUNCTIONAL NUTLIN-LENALIDOMIDE DERIVATIVES ((4,5-DIHYDRO-1H-IMIDAZOLE-1-CARBONYL)PIPERAZIN-1-YL-[LINKER]-1-OXOISOINDOLIN-2-YL)PIPERIDINE-2,6-DIONE DERIVATIVES) AS MDM2 DEGRADERS AND MDM2-P53 INHIBITORS FOR USE IN CANCER THERAPY<br/>[FR] DÉRIVÉS BIFONCTIONNELS DE NUTLINE-LÉNALIDOMIDE (DÉRIVÉS DE LA (4,5-DIHYDRO-1H-IMIDAZOLE-1-CARBONYL)PIPÉRAZIN-1-YL-[LIEUR]-1-OXOISOINDOLIN-2-YL)PIPÉRIDINE-2,6-DIONE) UTILISÉS COMME AGENTS DE DÉGRADATION DE MDM2 ET COMME INHIBITEURS DE MDM2-P53 DESTINÉS À ÊTRE UTILISÉS DANS LE TRAITEMENT DU CANCER
  申请人：WISCONSIN ALUMNI RES FOUND

  公开号：WO2020232115A1

  公开（公告）日：2020-11-19

  Bifunctional nutlin-lenalidomide derivatives ((4,5-dihydro-lH- imidazole-l-carbonyl) piperazin-l-yl-[linker]-l-oxoisoindolin-2-yl) piperidine-2, 6-dione derivatives) of the formula (I),as MDM2 (murine double minute 2) degraders and MDM2-p53 interaction inhibitors for use in inhibiting neoplastic cell growth and cancer therapy

  双功能nutlin-lenalidomide衍生物((4,5-二氢-lH-咪唑-1-羰基)哌嗪-1-基-[连接剂]-1-氧代异吲哚-2-基)哌啶-2,6-二酮衍生物)的化学式(I)，作为MDM2 (murine double minute 2)降解剂和MDM2-p53相互作用抑制剂，用于抑制肿瘤细胞生长和癌症治疗。
• 4,4,5,5, tetrasubstituted imidazolines
  申请人：Hoffmann-La Roche Inc.

  公开号：US07851626B2

  公开（公告）日：2010-12-14

  There is provided a compound of formula I and the pharmaceutically acceptable salts and esters thereof wherein X1, X2, R1, R2, R3, R4, R5 and R6 are herein described. The compounds exhibit activity as anticancer agents.

  提供了一个公式I的化合物及其药学上可接受的盐和酯，其中X1、X2、R1、R2、R3、R4、R5和R6在此描述。这些化合物表现出抗癌剂的活性。