3-乙氧基乙酰苯胺 - CAS号 591-33-3

物化性质

熔点：

95-98 °C
沸点：

311.75°C (rough estimate)
密度：

1.1248 (rough estimate)
物理描述：

N-(3-ethoxyphenyl)acetamide is a gray plates (in H2O). (NTP, 1992)
溶解度：

Soluble (NTP, 1992)

计算性质

辛醇/水分配系数(LogP)：

1.8
重原子数：

13
可旋转键数：

3
环数：

1.0
sp3杂化的碳原子比例：

0.3
拓扑面积：

38.3
氢给体数：

1
氢受体数：

2

安全信息

TSCA：

Yes
危险品标志：

Xn
危险类别码：

R22
海关编码：

2924299090
储存条件：

贮存：将密器密封后，存放于密封的主藏器中，并置于阴凉、干燥处。

SDS

SDS：09447e765b543831d0b0d09f3ba1ad64

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Name:	3 -Ethoxyacetanilide 99+% Material Safety Data Sheet
Synonym:	3-Acetophenetidide
CAS:	591-33-3

Section 1 - Chemical Product MSDS Name:3 -Ethoxyacetanilide 99+% Material Safety Data Sheet
Synonym:3-Acetophenetidide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
591-33-3	3'-Ethoxyacetanilide	>99	209-713-3

Hazard Symbols: XN
Risk Phrases: 22

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 591-33-3: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Powder
Color: light beige
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 95.00 - 98.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: insoluble
Specific Gravity/Density:
Molecular Formula: C10H13NO2
Molecular Weight: 179.22

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 591-33-3: AM4300000 LD50/LC50:
CAS# 591-33-3: Oral, mouse: LD50 = 1250 mg/kg.
Carcinogenicity:
3'-Ethoxyacetanilide - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 22 Harmful if swallowed.
Safety Phrases:
S 22 Do not breathe dust.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 591-33-3: No information available.
Canada
CAS# 591-33-3 is listed on Canada's NDSL List.
CAS# 591-33-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 591-33-3 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

制备方法与用途

类别：有毒物品

毒性分级：中毒

急性毒性：口服-小鼠 LD50: 1250 毫克/公斤

可燃性危险特性：明火可燃；高热分解时释放有毒氮氧化物气体

储运特性：库房应通风、低温干燥，与氧化剂和食品添加剂分开存放

灭火剂：雾状水、泡沫、二氧化碳或砂土

上下游信息

上游原料

中文名称英文名称 CAS号化学式分子量

N-(3-羟基苯基)乙酰胺 3-Hydroxyacetanilid 621-42-1 C₈H₉NO₂ 151.165

间氨基苯乙醚 m-phenetidine 621-33-0 C₈H₁₁NO 137.181

中文名称	英文名称	CAS号	化学式	分子量
N-(3-羟基苯基)乙酰胺	3-Hydroxyacetanilid	621-42-1	C₈H₉NO₂	151.165
间氨基苯乙醚	m-phenetidine	621-33-0	C₈H₁₁NO	137.181

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	3-(m-ethoxyphenylamino)-1-butyne	79874-40-1	C₁₂H₁₅NO	189.257
N-乙烯基-N-(3-乙氧基苯基)-乙酰胺	N-vinylacetyl-m-phenetidine	146680-74-2	C₁₂H₁₅NO₂	205.257
——	N-(2-Bromo-5-ethoxyphenyl)acetamide	139085-94-2	C₁₀H₁₂BrNO₂	258.115
N-(4-溴-3-甲氧基苯基)乙酰胺	N-(4-bromo-3-methoxyphenyl)acetamide	104066-80-0	C₉H₁₀BrNO₂	244.088
间氨基苯乙醚	m-phenetidine	621-33-0	C₈H₁₁NO	137.181
——	2,4-dichloro-5-ethoxyacetanilide	65979-66-0	C₁₀H₁₁Cl₂NO₂	248.109
——	N-(5-ethoxy-2-nitrophenyl)acetamide	116496-78-7	C₁₀H₁₂N₂O₄	224.216
——	2,4,6-trichloro-3-ethoxyacetanilide	128207-17-0	C₁₀H₁₀Cl₃NO₂	282.554

反应信息

作为反应物：

描述：

3-乙氧基乙酰苯胺在 potassium carbonate 作用下，反应 18.0h，生成间氨基苯乙醚

参考文献：

名称：

4-(3-烷氧基-苯基)-2,4-二氢-[1,2,4]三唑-3-酮的设计、合成和抗惊厥活性评价

摘要：

使用适当的合成路线合成了一系列 4-(3-alkoxy-phenyl)-2,4-dihydro-[1,2,4]triazol-3-ones，并在最大电击试验中进行了实验评估；它们的神经毒性通过旋转棒神经毒性试验进行评估。这些化合物的结构经IR、MS、1H-NMR和元素分析确证。所有目标化合物在最大电击试验中均表现出不同程度的抗惊厥活性。4-(3-Benzyloxy-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one (4i) 是最有前途的化合物，其 ED50 值为 30.5 mg/kg，具有保护指数（ PI) 为 18.63，显示出比标准卡马西平 (PI = 6.45) 更高的安全性。此外，化合物 4i 对戊四唑和 3-巯基丙酸诱导的癫痫发作的效力表明其具有广谱活性，

DOI：

10.1002/ardp.201200201
作为产物：

描述：

3-氨基苯酚在 potassium carbonate 作用下，以丙酮为溶剂，反应 15.0h，生成 3-乙氧基乙酰苯胺

参考文献：

名称：

氨基噻唑类作为有效和选择性Sirt2抑制剂的结构-活性关系研究

摘要：

Sirtuins是NAD +-依赖性蛋白脱酰基酶，其从组蛋白和其他底物蛋白中的赖氨酸的ε-氨基上裂解掉乙酰基以及其他酰基。人类Sirt2（hSirt2）活性的失调与癌症，炎症和神经退行性病变的发病机制有关，这使得对hSirt2活性的调节成为药物干预的有前途的策略。sirtuin重排配体（SirReals）最近已被我们发现为高效且同型选择性的hSirt2抑制剂。在这里，我们提出了一个定义明确的结构-活性关系研究，该研究合理化了SirReals的独特功能，并探讨了该支架在抑制剂效能方面的修饰极限。而且，我们提出了具有优化的SirReal衍生物的hSirt2晶体结构，该衍生物具有改善的体外活性。最后，我们显示了由我们改良的前导结构导致的hSirt2靶向微管蛋白的细胞过度乙酰化。

DOI：

10.1021/acs.jmedchem.5b01517

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文献信息

Synthetic Applications of Pd(II)-Catalyzed C−H Carboxylation and Mechanistic Insights: Expedient Routes to Anthranilic Acids, Oxazolinones, and Quinazolinones

作者：Ramesh Giri、Jonathan K. Lam、Jin-Quan Yu

DOI：10.1021/ja9077705

日期：2010.1.20

carbon monoxide is discussed. Identification of two key intermediates, a mixed anhydride and benzoxazinone formed by reductive elimination from organometallic Ar(CO)Pd(II)-OTs species, provides mechanistic evidence for a dual-reaction pathway.

已经开发了一种 Pd(II) 催化的反应方案，用于将苯胺中的邻位 CH 键羧化以形成 N-酰基邻氨基苯甲酸。该反应过程为从简单的苯胺快速组装具有生物学和药学意义的分子（例如苯并恶嗪酮和喹唑啉酮）提供了一种新颖且有效的策略，而无需安装和去除外部导向基团。反应条件也适用于 N-苯基吡咯烷酮的羧化。含有对甲苯磺酸盐作为阴离子配体的单体钯环已通过 X 射线晶体学表征，并讨论了对甲苯磺酸在一氧化碳存在下活化 CH 键中的关键作用。鉴定两个关键中间体，
Solvent-free aromatic C–H functionalisation/halogenation reactions

作者：Robin B. Bedford、Jens U. Engelhart、Mairi F. Haddow、Charlotte J. Mitchell、Ruth L. Webster

DOI：10.1039/c0dt00385a

日期：——

The solvent-free, palladium-catalysed reaction of anilides with CuCl2 in the presence or absence of copper acetate yields ortho-chlorinated anilides in good to excellent yields, even on a large scale (100 mmol). By contrast, the equivalent reactions with copper bromide, either solvent free or in 1,2-dichloroethane, in the presence or absence of palladium, under air or inert conditions, gave the products

无溶剂钯催化的苯甲酸酯与氯化铜2 在存在或不存在的情况下醋酸铜即使大规模（100 mmol），也能以良好或优异的收率得到邻氯代苯甲酸酯。相比之下，与溴化铜，无溶剂或在 1,2-二氯乙烷，无论是否存在钯在空气或惰性条件下，得到简单的亲电子溴化产物。机理研究突显了Palladacyclic中间体的参与，其中之一在结晶学上已得到表征，随后会与之发生反应。铜（II），氯化产生氯化苯胺产品。
[EN] EXPANDED THERAPEUTIC POTENTIAL IN NITROHETEROARYL ANTIMICROBIALS<br/>[FR] POTENTIEL THÉRAPEUTIQUE ÉTENDU DANS DES ANTIMICROBIENS À NITROHÉTÉROARYLE

申请人：UNIV CALIFORNIA

公开号：WO2014205414A1

公开（公告）日：2014-12-24

Disclosed herein are antimicrobial compounds compositions, pharmaceutical compositions, the use and preparation thereof. Some embodiments relate to imidazole, thiazole, and furan derivatives and their use as therapeutic agents.

本文披露了抗微生物化合物组合物、药物组合物及其使用和制备。一些实施例涉及咪唑、噻唑和呋喃衍生物及其作为治疗剂的用途。
[EN] THERAPEUTIC COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS THÉRAPEUTIQUES ET LEURS UTILISATIONS

申请人：GENENTECH INC

公开号：WO2016055028A1

公开（公告）日：2016-04-14

The present invention relates to compounds of formula (I): and to salts thereof, wherein A has any of the values defined in the specification, and compositions and uses thereof. The compounds are useful as inhibitors of CBP and/or EP300. Also included are pharmaceutical compositions comprising a compound of formula (I) or a pharmaceutically acceptable salt thereof, and methods of using such compounds and salts in the treatment of various CBP and/or EP300-mediated disorders.

本发明涉及式(I)的化合物及其盐，其中A具有规范中定义的任何值，以及其组合物和用途。这些化合物可用作CBP和/或EP300的抑制剂。还包括包含式(I)的化合物或其药学上可接受的盐的药物组合物，以及在治疗各种CBP和/或EP300介导的疾病中使用这些化合物和盐的方法。
[EN] REPLICATION PROTEIN A (RPA)-DNA INTERACTION INHIBITORS<br/>[FR] INHIBITEURS DE L'INTERACTION PROTÉINE A DE RÉPLICATION (RPA)-ADN

申请人：UNIV INDIANA TRUSTEES

公开号：WO2021119242A1

公开（公告）日：2021-06-17

This invention relates to RPA compounds or pharmaceutically acceptable salts thereof, and for the use of the compounds to treat cancer.

这项发明涉及RPA化合物或其药用盐，以及利用这些化合物治疗癌症的用途。

3-乙氧基乙酰苯胺 | 591-33-3

分子结构分类