α-Cyano-β-ethoxy-N-(ethoxycarbonyl)acrylamide | 1187-34-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: α-Cyano-β-ethoxy-N-(ethoxycarbonyl)acrylamide
• 英文别名: α-cyano-β-ethoxy-N-ethoxycarbonylacrylamide；ethyl N-(2-cyano-3-ethoxyprop-2-enoyl)carbamate；ethyl N-[2-cyano-2-(ethoxymethylidene)acetyl]carbamate
• CAS: 1187-34-4
• 化学式: C₉H₁₂N₂O₄
• mdl: MFCD00114882
• 分子量: 212.205
• InChiKey: JNZGHWBZWCEXEJ-UHFFFAOYSA-N

物化性质

• 熔点：
  120 °C(Solv: benzene (71-43-2))
• 密度：
  1.181±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.444
• 拓扑面积：
  88.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R20/21/22
• 海关编码：
  2926909090

SDS

Name:	Ethyl N-(2-cyano-3-ethoxyacryloyl)carbamate 97% Material Safety Data Sheet
Synonym:
CAS:	1187-34-4

Section 1 - Chemical Product MSDS Name:Ethyl N-(2-cyano-3-ethoxyacryloyl)carbamate 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
1187-34-4	Ethyl N-(2-cyano-3-ethoxyacryloyl)carb	97%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

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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.
Ingestion:
Get medical aid. Wash mouth out with 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:

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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.
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.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 1187-34-4: Personal Protective Equipment Eyes: Not available.
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: Solid
Color: slight pink
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 116 - 118 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:
Specific Gravity/Density:
Molecular Formula: C9H12N2O4
Molecular Weight: 212

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, amines, halogens, halogenated agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 1187-34-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Ethyl N-(2-cyano-3-ethoxyacryloyl)carbamate - 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: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 1187-34-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 1187-34-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 1187-34-4 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：

  α-Cyano-β-ethoxy-N-(ethoxycarbonyl)acrylamide 在 水 作用下， 生成 1-(2-methanesulfonyloxy-ethyl)-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidine-5-carbonitrile
  参考文献：
  名称：

  11.嘌呤，嘧啶和乙二醛。第十一部分。一些恶唑烷二酮和噻唑烷二[2：3-a]嘧啶和胸苷的合成

  摘要：

  DOI：

  10.1039/jr9590000050
• 作为产物：
  描述：

  N-氰基乙酰尿烷 、 原甲酸三乙酯 在 乙醚 作用下， 以 乙酸酐 为溶剂， 反应 1.0h， 生成 α-Cyano-β-ethoxy-N-(ethoxycarbonyl)acrylamide
  参考文献：
  名称：

  .alpha.-Cyano-.beta.-(trisubstituted

  摘要：

  新型1-取代嘧啶二酮和噻嘧啶二酮，其合成方法及中间体，可用作害虫的控制剂。

  公开号：

  US04411839A1

文献信息

• SUBSTITUTED URACILS AS CHYMASE INHIBITORS
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：US20160244415A1

  公开（公告）日：2016-08-25

  Substituted uracil derivatives of formula (I), processes for their preparation, their use alone or in combinations for the treatment and/or prophylaxis of diseases, and their use for preparing medicaments for the treatment and/or prophylaxis of diseases.

  公式（I）中的尿嘧啶衍生物，它们的制备方法，它们单独或组合用于治疗和/或预防疾病，以及它们用于制备治疗和/或预防疾病的药物。
• [EN] THYROID HORMONE RECEPTOR AGONISTS AND USES THEREOF<br/>[FR] AGONISTES DU RÉCEPTEUR DE L'HORMONE THYROÏDIENNE ET UTILISATIONS ASSOCIÉES
  申请人：FRONTHERA U S PHARMACEUTICALS LLC

  公开号：WO2019240938A1

  公开（公告）日：2019-12-19

  Described herein are methods and compositions for the treatment of conditions, diseases, or disorders associated with thyroid hormone receptor activity. The methods and compositions disclosed herein include the use of at least one thyroid hormone receptor agonist.

  本文描述了用于治疗与甲状腺激素受体活性相关的疾病、疾病或疾病的方法和组合物。本文披露的方法和组合物包括至少使用一种甲状腺激素受体激动剂。
• Purines, pyrimidines, and imidazoles. Part XXXVII. Some new syntheses of pyrazolo[3,4-d]pyrimidines, including allopurinol
  作者：B. G. Hildick、G. Shaw

  DOI：10.1039/j39710001610

  日期：——

  4-d]pyrimidines, including the antimetabolites allopurinol and oxyallopurinol and substituted derivatives, have been prepared by reaction of various α-cyano-β-ethoxyacrylamides with hydrazine and substituted hydrazines. α-Cyano-β-ethoxy-N-formylacrylamide was synthesised in a single step from cyanoacetic acid, formamide, triethyl orthoformate, and acetic anhydride. Intermediates in the reactions include

  通过各种α-氰基-β-乙氧基丙烯酰胺与肼和取代的肼的反应制备了吡咯并[3,4- d ]嘧啶，包括抗代谢物别嘌呤醇和羟嘌呤醇以及取代的衍生物。α-氰基-β-乙氧基-N-甲酰基丙烯酰胺是由氰基乙酸，甲酰胺，原甲酸三乙酯和乙酸酐一步合成的。反应中的中间体包括酰胺基-N-取代的α-氰基-β-肼基丙烯酰胺和酰胺基-N-取代的5-氨基吡唑-4-羧酰胺，但由于两种类型的化合物直接环化成吡唑并嘧啶的难易性，使得在所有情况下均无法分离它们。苯肼与5-氰基-2-乙基硫代-4-氧代-1,3-噻嗪的类似反应通过无环二硫代氨基甲酸酯和相关的5-氨基-1-苯基吡唑-4-（N-乙基硫代硫代羰基）-羧酰胺得到， 4-羟基-6-巯基-1-苯基吡唑并[3,4- d ]嘧啶。通过转化为已知化合物，通过替代合成和通过光谱学研究已确认了结构。
• Rearrangement of 5-Cyanouracils into 6-aminouracils by reaction with amines and hydroxide ion.
  作者：Kosaku HIROTA、Hironao SAJIKI、Yukio KITADE、Yoshifumi MAKI

  DOI：10.1248/cpb.37.2008

  日期：——

  Treatment of 5-cyano-1-phenyluracil derivatives (1) with ammonia and alkylamines afforded 6-amino-5-iminomethyluracils (2) via rearrangement involving ring-opening and ring-closure processes. Upon reaction of 3-unsubstituted 5-cyano-1-phenyluracil (1d) with ammonia and methylamine, ring-opening products, 3-acryloyl-1-phenylureas (5a and 5b) were isolated and recyclized with ease to 6-aminouracils (2j and 2k). Employment of sodium hydroxide instead of amines caused analogous rearrangement to give 6-amino-5-formyluracils (7a-c).

  用氨和烷基胺处理 5-氰基-1-苯基脲嘧啶衍生物 (1)，通过涉及开环和闭环过程的重排得到 6-氨基-5-亚氨基甲基脲嘧啶 (2)。当 3-未取代的 5-氰基-1-苯基脲嘧啶（1d）与氨和甲胺反应时，分离出开环产物 3-丙烯酰基-1-苯基脲（5a 和 5b），并很容易地再生成 6-氨基脲嘧啶（2j 和 2k）。用氢氧化钠代替胺进行类似的重排，得到 6-氨基-5-甲酰基尿嘧啶（7a-c）。
• A simple conversion of 5-cyanouridine into uridine
  作者：David J. Mincher、Gordon Shaw

  DOI：10.1039/c39860001488

  日期：——

  2′,3′-O-lsopropylideneuridine (4) was prepared in high yield from 5-cyano-2′,3′-O-isopropylideneuridine (2) by the action of sodium dithionite in aqueous sodium hydrogen carbonate.

  2'，3'- Ô -lsopropylideneuridine（4）以高收率制备由5-氰基-2'，3'- Ô -isopropylideneuridine（2）由连二亚硫酸钠在碳酸氢钠水溶液的动作。