N-(2,2-二乙氧基乙基)-N-(2-噻吩甲基)甲胺 | 113825-05-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: N-(2,2-二乙氧基乙基)-N-(2-噻吩甲基)甲胺
• 英文名称: 2,2-bis(ethyloxy)-N-(2-thienylmethyl)ethanamine
• 英文别名: 2,2-Diethoxy-N-(thiophen-2-ylmethyl)ethanamine
• CAS: 113825-05-1
• 化学式: C₁₁H₁₉NO₂S
• mdl: MFCD00173734
• 分子量: 229.343
• InChiKey: YRCGLUZNPJCFOZ-UHFFFAOYSA-N

物化性质

• 沸点：
  106 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  15
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.636
• 拓扑面积：
  58.7
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934999090

SDS

Name:	N-(2 2-Diethoxyethyl)-N-(2-thienylmethyl)amine 97% Material Safety Data Sheet
Synonym:	N-(2-Thenyl)aminoacetaldehyde diethyl aceta
CAS:	113825-05-1

Section 1 - Chemical Product MSDS Name:N-(2 2-Diethoxyethyl)-N-(2-thienylmethyl)amine 97% Material Safety Data Sheet
Synonym:N-(2-Thenyl)aminoacetaldehyde diethyl aceta

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
113825-05-1	N-(2,2-Diethoxyethyl)-N-(2-thienylmeth	97%	unlisted

Hazard Symbols: C
Risk Phrases: 34

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
Skin:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately.
Inhalation:
Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
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 foam, dry chemical, or carbon dioxide.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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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# 113825-05-1: 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: Liquid
Color: colorless - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 106 - 108 deg C @0.1mmHg
Freezing/Melting Point: Not available.
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: C11H19NO2S
Molecular Weight: 229

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, reducing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, ammonia.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 113825-05-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-(2,2-Diethoxyethyl)-N-(2-thienylmethyl)amine - 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: CORROSIVE LIQUID, BASIC, ORGANIC, N.O.S.*
Hazard Class: 8
UN Number: 3267
Packing Group: III
IMO
Shipping Name: CORROSIVE LIQUID, BASIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3267
Packing Group: III
RID/ADR
Shipping Name: CORROSIVE LIQUID, BASIC, ORGANIC, N.O.S.
Hazard Class: 8
UN Number: 3267
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
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.
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# 113825-05-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 113825-05-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 113825-05-1 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：

  N-(2,2-二乙氧基乙基)-N-(2-噻吩甲基)甲胺 在 盐酸 、 ammonium hydroxide 作用下， 以 水 为溶剂， 生成 (9CI)-4,5,6,7-四氢-噻吩并[2,3-c]吡啶-4-醇
  参考文献：
  名称：

  EP2141168

  摘要：

  公开号：
• 作为产物：
  描述：

  (2,2-diethoxy-ethyl)-thiophen-2-ylmethylene-amine 在 sodium tetrahydroborate 、 乙醇 作用下， 生成 N-(2,2-二乙氧基乙基)-N-(2-噻吩甲基)甲胺
  参考文献：
  名称：

  EP2141168

  摘要：

  公开号：

文献信息

• A concise synthesis of 1,4-dihydro-[1,4]diazepine-5,7-dione, a novel 7-TM receptor ligand core structure with melanocortin receptor agonist activity
  作者：Jerzy R. Szewczyk、Chris P. Laudeman、Doug M. Sammond、Manon Villeneuve、Douglas J. Minick、Mary K. Grizzle、Alejandro J. Daniels、John L. Andrews、Diane M. Ignar

  DOI：10.1016/j.bmc.2010.01.049

  日期：2010.3

  protein-coupled receptors (GPCR) whose endogenous ligands are peptides, is a very important task for medicinal chemists. Over the years, compounds mimicking peptide structures have been discovered, and scaffolds emulating peptide backbones have been designed. In our work on GPCR ligands, including cholecystokinin receptor-1 (CCKR-1) agonists, we have employed benzodiazepines as a core structure. Looking for

  对于内源性配体是肽的G蛋白偶联受体（GPCR），寻找小的非肽分子是药物化学家非常重要的任务。多年来，已经发现了模仿肽结构的化合物，并且已经设计了模拟肽骨架的支架。在我们对GPCR配体（包括胆囊收缩素受体1（CCKR-1）激动剂）的研究中，我们采用了苯二氮卓类药物作为核心结构。为了寻找降低分子量并可能改善GPCR配体的物理特性的方法，我们着手寻找提供分子量更低的苯并二氮杂providing类似支架的分子。我们的目标核心结构之一是1,4-二氢-[1,4]二氮杂-5,7-二酮。然而，尚无已知的合成此类分子的途径。H-吲唑-3-基甲基）-5,7-二氧-4-苯基-4,5,6,7-四氢-[1,4]二氮杂-1-基] -N-异丙基-N-苯基-乙酰胺作为含有四氢二氮杂-5，7-二酮核的化合物的实例。该系列化合物在大量GPCR分析中进行了测试，并证明其对黑皮质素1和4受体（MC1R和MC4R）具有活性。从该系
• HETEROARYL DERIVATIVES
  申请人：Matsuoka Masato

  公开号：US20100048537A1

  公开（公告）日：2010-02-25

  The present invention relates to a compound represented by formula [1] or a pharmaceutically acceptable salt thereof: In formula [1], one of X and Y is CH and the other is oxygen or sulfur; R is hydrogen, etc.; Z is hydrogen, etc.; Ar is phenyl, etc.; and n is 1 or 2 and or m is 1 or 2, excluding compounds where n is 2 and m is 2 simultaneously. Also provided is a pharmaceutical composition comprising a compound of formula [1] or a pharmaceutically acceptable salt thereof as an active ingredient. The composition is usable as an agent for the prevention or treatment of depression, panic disorder, anxiety, obsessive-compulsive disorder, chronic pain, fibromyalgia, obesity, stress urinary incontinence, and overactive bladder.

  本发明涉及一种由公式[1]表示的化合物或其药学上可接受的盐： 在公式[1]中，X和Y中的一个是CH，另一个是氧或硫；R是氢等；Z是氢等；Ar是苯等；n为1或2，m为1或2，不包括n为2且m为2的化合物。还提供了一种药物组合物，其包括公式[1]的化合物或其药学上可接受的盐作为活性成分。该组合物可作为预防或治疗抑郁症、惊恐障碍、焦虑症、强迫症、慢性疼痛、纤维肌痛、肥胖症、压力性尿失禁和过度活动膀胱的药物。
• Heteroaryl derivatives
  申请人：Nippon Shinyaku Co., Ltd.

  公开号：US08217031B2

  公开（公告）日：2012-07-10

  The present invention relates to a compound represented by formula [1] or a pharmaceutically acceptable salt thereof: In formula [1], one of X and Y is CH and the other is oxygen or sulfur; R is hydrogen, etc.; Z is hydrogen, etc.; Ar is phenyl, etc.; and n is 1 or 2 and or m is 1 or 2, excluding compounds where n is 2 and m is 2 simultaneously. Also provided is a pharmaceutical composition comprising a compound of formula [1] or a pharmaceutically acceptable salt thereof as an active ingredient. The composition is usable as an agent for the prevention or treatment of depression, panic disorder, anxiety, obsessive-compulsive disorder, chronic pain, fibromyalgia, obesity, stress urinary incontinence, and overactive bladder.

  本发明涉及一种由公式[1]表示的化合物或其药学上可接受的盐： 在公式[1]中，X和Y中的一个是CH，另一个是氧或硫；R是氢等；Z是氢等；Ar是苯等；n为1或2，m为1或2，但不包括n和m同时为2的化合物。还提供了一种药物组合物，其包含公式[1]的化合物或其药学上可接受的盐作为活性成分。该组合物可用作预防或治疗抑郁症、惊恐障碍、焦虑症、强迫症、慢性疼痛、纤维肌痛、肥胖症、压力性尿失禁和过度活动膀胱的药剂。
• US8217031B2
  申请人：——

  公开号：US8217031B2

  公开（公告）日：2012-07-10
• EP2141168
  申请人：——

  公开号：——

  公开（公告）日：——