2-[(3-噻吩氨基)亚甲基]丙二酸二乙酯 | 65076-02-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 2-[(3-噻吩氨基)亚甲基]丙二酸二乙酯
• 英文名称: diethyl(3-thienylamino)methylene malonate
• 英文别名: N-(4-thienyl)aminomethylene malonate de diethyle；ethyl 2-ethoxycarbonyl-3-(thienylamino)prop-2-enoate；(thiophen-3-ylamino-methylene)-malonic acid diethyl ester；diethyl 2-{[(thien-3-yl)amino]methylene}malonate；diethyl 2-((thiophen-3-ylamino)methylene)malonate；Diethyl {[(thiophen-3-yl)amino]methylidene}propanedioate；diethyl 2-[(thiophen-3-ylamino)methylidene]propanedioate
• CAS: 65076-02-0
• 化学式: C₁₂H₁₅NO₄S
• 分子量: 269.321
• InChiKey: MVTXURCRYVWETP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  18
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  92.9
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312,P302+P352,P304+P340,P305+P351+P338,P330,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  存于2-8℃环境中，避光保存，并保持干燥密封。

SDS

Name:	Diethyl 2-[(3-thienylamino)methylidene]malonate Material Safety Data Sheet
Synonym:
CAS:	65076-02-0

Section 1 - Chemical Product MSDS Name:Diethyl 2-[(3-thienylamino)methylidene]malonate Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
65076-02-0	Diethyl 2-[(3-thienylamino)methylidene	97+%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract.
Inhalation:
Causes 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:
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.
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:
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# 65076-02-0: 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: Off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 83 - 86 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: C12H15NO4S
Molecular Weight: 269.32

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Not available.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 65076-02-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Diethyl 2-[(3-thienylamino)methylidene]malonate - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 65076-02-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 65076-02-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 65076-02-0 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：

  2-[(3-噻吩氨基)亚甲基]丙二酸二乙酯 以 二苯醚 为溶剂， 生成 ethyl 7-hydroxythieno<3,2-b>pyridine-6-carboxylate
  参考文献：
  名称：

  杂环稠合吡啶酮羧酸M 1正构构调节剂

  摘要：

  为了减少蛋白质血浆结合并增加CNS暴露，将一系列喹诺酮羧酸M 1正变构调节剂中的苯环替换为各种杂环。

  DOI：

  10.1016/j.bmcl.2010.02.096
• 作为产物：
  描述：

  sodium 3-aminothiophene-2-carboxylate 、 乙氧基甲叉丙二酸二乙酯 在 溶剂黄146 作用下， 以 甲苯 为溶剂， 以58 %的产率得到2-[(3-噻吩氨基)亚甲基]丙二酸二乙酯
  参考文献：
  名称：

  新型吡唑并噻吩并吡啶酮作为潜在的 GABAA 受体调节剂

  摘要：

  进行了新型吡唑并噻吩并吡啶酮衍生物作为潜在的 GABAA 受体调节剂的合成，并在此处进行描述。合成的一个关键步骤涉及处理不稳定的氨基噻吩，通过两种不同的合成策略进行管理，提供一组 8 种目标化合物。  图形摘要

  DOI：

  10.1007/s00706-023-03063-6

文献信息

• Antiviral agents
  申请人：——

  公开号：US20040138449A1

  公开（公告）日：2004-07-15

  The invention provides a compound of formula I: 1 wherein G, R 2 , and R 3 have any of the values defined in the specification, or a pharmaceutically acceptable salt thereof, as well as processes and intermediates useful for preparing such compounds or salts, and methods of treating a herpesvirus infection using such compounds or salts.

  本发明提供了一种公式I的化合物： 1 其中G，R 2 ，和R 3 具有规范中定义的任何值，或其药用可接受盐，以及用于制备该化合物或盐的有用过程和中间体，以及使用该化合物或盐治疗疱疹病毒感染的方法。
• The preparation of 2-(heterocyclyl)thikno[3,2-b]pyridine derivatives
  作者：Richard L. Elliott、Peter J. O'hanlon、Norman H. Rogers

  DOI：10.1016/s0040-4020(01)90298-4

  日期：1987.1

  The preparation of a series of 2-(heterocyclyl)-4-ethyl-4,7-dihydro -7-oxothieno[3,2-b]pyridine-6-carboxylic acids (5j-1) by aminolysis of the corresponding 2-bromo derivative (5i) is described. None of the compounds (5j-1) showed any interesting antibacterial activity.

  通过相应的2-氨基分解反应制备一系列2-（杂环基）-4-乙基-4,7-二氢-7-氧噻吩并[3,2-b]吡啶-6-羧酸（5j-1）描述了溴衍生物（5i）。化合物（5j-1）均未显示出任何令人感兴趣的抗菌活性。
• Compounds and methods for treating dyslipidemia
  申请人：Bell Gregory Michael

  公开号：US20070173526A1

  公开（公告）日：2007-07-26

  The present invention discloses compounds of formula (I) wherein A, n, q, K, W, X, Y; Z, R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are as defined herein and their pharmaceutical compositions and methods of use are disclosed as useful for treating dyslipidemia and its sequelae.

  本发明披露了化合物的公式（I），其中A，n，q，K，W，X，Y; Z，R1，R2，R3，R4，R5和R6如本文所定义，并披露了它们的药物组成物和使用方法，用于治疗脂质代谢紊乱及其后遗症。
• MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR
  申请人：Binch Hayley

  公开号：US20100168158A1

  公开（公告）日：2010-07-01

  The present invention relates to modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator, compositions thereof, and methods therewith. The present invention also relates to methods of treating ABC transporter mediated diseases using such modulators.

  本发明涉及ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节因子，其组成物和使用它们的方法。本发明还涉及使用这些调节剂治疗ABC转运蛋白介导的疾病的方法。
• Modulators of cystic fibrosis transmembrane conductance regulator
  申请人：Binch Hayley

  公开号：US08399479B2

  公开（公告）日：2013-03-19

  The present invention relates to modulators of ATP-Binding Cassette (“ABC”) transporters or fragments thereof, including Cystic Fibrosis Transmembrane Conductance Regulator, compositions thereof, and methods therewith. The present invention also relates to methods of treating ABC transporter mediated diseases using such modulators.

  本发明涉及ATP结合盒（“ABC”）转运蛋白或其片段的调节剂，包括囊性纤维化跨膜传导调节因子，以及其组合物和使用这些调节剂的方法。本发明还涉及使用这些调节剂治疗ABC转运蛋白介导的疾病的方法。