氨基甲酰乙酸乙酯 | 7597-56-0

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 氨基甲酰乙酸乙酯
• 中文别名: 3-氨基-3-氧代丙酸乙酯； 氨基甲酰乙酸乙酯
• 英文名称: Ethyl malonamate
• 英文别名: malonic acid ethyl ester-amide；ethyl 3-amino-3-oxopropanoate；ethyl malonate monoamide；ethyl 2-carbamoyl acetate
• CAS: 7597-56-0
• 化学式: C₅H₉NO₃
• 分子量: 131.131
• InChiKey: UVSPVEYCSVXYBB-UHFFFAOYSA-N

物化性质

• 熔点：
  47-50 °C
• 沸点：
  265.6±23.0 °C(Predicted)
• 密度：
  1.136±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  9
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  69.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H332,H335
• 储存条件：
  2-8°C

SDS

Name:	Ethyl malonate monoamide Material Safety Data Sheet
Synonym:	Ethyl carbamoylacetat
CAS:	7597-56-0

Section 1 - Chemical Product MSDS Name:Ethyl malonate monoamide Material Safety Data Sheet
Synonym:Ethyl carbamoylacetat

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7597-56-0	Ethyl malonate monoamide		unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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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 water spray, dry chemical, carbon dioxide, or chemical foam.

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

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 7597-56-0: 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:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Crystals
Color: grey
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 47-50 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: Soluble.
Specific Gravity/Density:
Molecular Formula: C5H9NO3
Molecular Weight: 131.0679

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7597-56-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl malonate monoamide - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 7597-56-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7597-56-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7597-56-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  氨基甲酰乙酸乙酯 在 水 作用下， 生成 丙醯胺酸
  参考文献：
  名称：

  Hydrogen bond patterns in solid state carboxylic acids. Vibrational study of the hydrogen bond patterns in oxamic, malonamic and succinamic acid

  摘要：

  The vibrational spectra of oxamic, malonamic and succinamic acid are reported, Although these molecules exhibit identical functional groups, their solid state hydrogen bond patterns can be divided in two different types, which can be clearly distinguished through the combination of infrared and Raman spectroscopy at variable temperatures and through the vibrational behaviour of the deuterated compounds, Oxamic acid behaves as a linear hydrogen bonded polymer with cyclic acid-acid and cyclic amide-amide dimers while the other discussed carboxylic acid derivatives exhibit a cyclic acid-amide hydrogen bond pattern, A model is proposed to investigate the peculiar vibrational behaviour of oxamic ai:id theoretically. Spectroscopic studies of the cyclic heterogenic acid-amide hydrogen bond pattern are studied for the first time.

  DOI：

  10.1016/0584-8539(95)01527-2
• 作为产物：
  描述：

  3-乙氧基-3-亚氨基丙酸乙酯盐酸盐 生成 氨基甲酰乙酸乙酯
  参考文献：
  名称：

  色氨酸及其衍生物中非指数荧光衰减的起源

  摘要：

  色氨酸及其衍生物的非指数荧光衰减根据基于 Ca-CB 键的构象异构体和从吲哚到各种亲电子试剂的电荷转移相对速率的简单模型进行讨论。对色氨酸及其 17 种衍生物（包括专门为测试模型而合成的三种新衍生物）的相对荧光寿命和荧光衰减定律的形式进行了准确预测。

  DOI：

  10.1021/ja00350a014
• 作为试剂：
  描述：

  丙二酸二乙酯 、 钾 、 、 乙基丙二酰二氯 、 氨 在 双胍 、 氨基甲酰乙酸乙酯 、 ice 作用下， 生成 氨基甲酰乙酸乙酯
  参考文献：
  名称：

  Bromine-containing 2,4-diaminotriazines

  摘要：

  本发明披露了以下新化合物，适用于棉花的阻燃组合物：2,4-二氨基-6-氨甲酰甲基-1,3,5-三嗪(Ib)，2,4-二氨基-6-(二溴氰甲基)-1,3,5-三嗪(IIa)，2,4-二氨基-6-(二溴氨甲酰甲基)-1,3,5-三嗪(IIb)，2,4-二氨基-6-(3,5-二溴-4'-氨基苯基)-1,3,5-三嗪(IIc)，乙基N-(2,4,6-三溴苯基)甘氨酸酯(IV)，N-(2,4,6-三溴苯基)甘氨酰胺(V)，2,4-双[二(羟甲基)氨基]-6-(3,5-二溴-4'-氨基苯基)-1,3,5-三嗪(III)，2,4-二氨基-6-(2',4',6'-三溴苯胺甲基)-1,3,5-三嗪(Id)，以及2,4-双[二(羟甲基)氨基]-6-(2',4',6'-三溴苯胺甲基)-1,3,5-三嗪(VI)。

  公开号：

  US04405806A1

文献信息

• Hydroalkylation of Unactivated Olefins via Visible-Light-Driven Dual Hydrogen Atom Transfer Catalysis
  作者：Guangyue Lei、Meichen Xu、Rui Chang、Ignacio Funes-Ardoiz、Juntao Ye

  DOI：10.1021/jacs.1c05852

  日期：2021.7.28

  hydroalkylation of olefins enabled by hydrogen atom transfer (HAT) catalysis represents a straightforward means to access C(sp3)-rich molecules from abundant feedstock chemicals without the need for prefunctionalization. While Giese-type hydroalkylation of activated olefins initiated by HAT of hydridic carbon–hydrogen bonds is well-precedented, hydroalkylation of unactivated olefins in a similar fashion

  通过氢原子转移 (HAT) 催化实现的烯烃自由基加氢烷基化代表了一种直接获得 C( sp 3)-丰富的分子来自丰富的原料化学品，无需预官能化。虽然由氢化碳-氢键的 HAT 引发的活性烯烃的 Giese 型加氢烷基化是有先例的，但未活化烯烃以类似方式的加氢烷基化仍然难以捉摸，主要是由于缺乏克服固有极性不匹配的通用方法。设想。在这里，我们报告了使用可见光驱动的双 HAT 催化来实现这一目标，其中催化量的胺硼烷和原位生成的硫醇分别用作氢原子提取物和供体。该反应是完全原子经济的，具有广泛的范围。
• [EN] MODULATORS OF HSD17B13 AND METHODS OF USE THEREOF<br/>[FR] MODULATEURS DE HSD17B13 ET LEURS PROCÉDÉS D'UTILISATION
  申请人：REGENERON PHARMA

  公开号：WO2021003295A1

  公开（公告）日：2021-01-07

  The disclosure relates to compounds and pharmaceutical compositions capable of modulating the hydroxysteroid 17-beta dehydrogenase (HSD17B) family member proteins including inhibiting the HSD17B member proteins, e.g. HSD17B13. The disclosure further relates to methods of treating liver diseases, disorders, or conditions with the compounds and pharmaceutical compositions disclosed herein, in which the HSD17B family member protein plays a role.

  本公开涉及能够调节羟基类固醇17-β脱氢酶（HSD17B）家族成员蛋白的化合物和药物组合物，包括抑制HSD17B家族成员蛋白，例如HSD17B13。本公开还涉及使用此处披露的化合物和药物组合物治疗肝脏疾病、障碍或状况的方法，其中HSD17B家族成员蛋白发挥作用。
• Synthesis of selectively trifluoromethylated pyridine derivaties as potential antihypertensives
  作者：Robert W. Lang、Paul F. Wenk

  DOI：10.1002/hlca.19880710312

  日期：1988.5.4

  A general synthesis of selectively 6-(trifluoromethyl)-substitued 2(1H)-pyridinones is described. Further transformation of one of these compounds leads to the new CF3-containing potassium-channel openers 2a and 2b.

  描述了选择性6-（三氟甲基）取代的2（1H）-吡啶酮的一般合成。这些化合物之一的进一步转化导致新的含CF 3的钾通道开放剂2a和2b。
• [EN] AROMATIC AMIDES AND USES THEREOF<br/>[FR] AMIDES AROMATIQUES ET LEURS UTILISATIONS
  申请人：BIOTA SCIENT MANAGEMENT

  公开号：WO2012142671A1

  公开（公告）日：2012-10-26

  The present invention provides compounds of Formula (I): and salts, racemates, isomers, diastereoisomers, enantiomers, hydrates, solvates, N-oxides, pharmaceutically acceptable derivatives or prodrugs thereof. Also provided the use of these compounds as antibacterials, compositions comprising them and processes for their manufacture.

  本发明提供了化合物的结构式(I)：以及它们的盐、消旋体、异构体、对映异构体、立体异构体、水合物、溶剂合物、N-氧化物、药学上可接受的衍生物或前药。还提供了这些化合物作为抗菌剂的用途，包括它们的组合物和制造过程。
• A Convenient Synthesis of 2,3,4,5-Functionalised Thieno[2,3-<i>b</i>]thiophenes
  作者：Gilbert Kirsch、Geoffroy Sommen、Alain Comel

  DOI：10.1055/s-2003-38080

  日期：——

  A two steps simple synthesis of 2,3,4,5-functionalised thieno[2,3-b]thiophenes 2-6 from ketene dimethylthioacetals is described.

  描述了从乙烯酮二甲基硫缩醛中两步简单合成 2,3,4,5-功能化的噻吩并[2,3-b]噻吩 2-6。