异氰酸-2-(2-噻吩基)乙基酯 | 58749-51-2

• 物质功能分类: 化学试剂 - 有机试剂 - 氰酸酯/异氰酸酯
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 中文名称: 异氰酸-2-(2-噻吩基)乙基酯
• 英文名称: 2-(thienyl-2-yl)ethyl isocyanate
• 英文别名: 2-(2-isocyanatoethyl)thiophene；2-(thien-2-yl)ethyl isocyanate；2-(2-Thienyl)-aethyl-isocyanat；2-(2-Thienyl)-ethyl-isocyanat；2-(thiophen-2-yl)ethyl isocynate；2-thiophen-2-ylethylisocyanate；2-(2-thienyl)ethyl isocyanate
• CAS: 58749-51-2
• 化学式: C₇H₇NOS
• 分子量: 153.205
• InChiKey: KAJZMNLREUEZSH-UHFFFAOYSA-N

物化性质

• 沸点：
  123 °C

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  57.7
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 2206
• 海关编码：
  2934999090
• 包装等级：
  II
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P285,P302+P352,P304+P340,P305+P351+P338,P310,P330,P332+P313,P337+P313,P361,P403+P233,P405,P501
• 危险性描述：
  H301,H311,H315,H319,H331,H335,H334

SDS

Name:	2-(2-Thienyl)ethyl isocyanate 95+% Material Safety Data Sheet
Synonym:
CAS:	58749-51-2

Section 1 - Chemical Product MSDS Name:2-(2-Thienyl)ethyl isocyanate 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
58749-51-2	2-(2-Thienyl)ethyl isocyanate	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. 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:

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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:
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.
Store under nitrogen.

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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# 58749-51-2: 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
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 102 deg C @15mmHg
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: C7H7NOS
Molecular Weight: 153

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Alcohols, amines, bases, oxidizing agents.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 58749-51-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-(2-Thienyl)ethyl isocyanate - 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: ISOCYANATE SOLUTION, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
IMO
Shipping Name: ISOCYANATE SOLUTION, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
Packing Group: III
RID/ADR
Shipping Name: ISOCYANATE SOLUTION, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 2206
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.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
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.
WGK (Water Danger/Protection)
CAS# 58749-51-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 58749-51-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 58749-51-2 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：

  异氰酸-2-(2-噻吩基)乙基酯 在 iron(III) chloride 作用下， 以 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran 为溶剂， 反应 0.67h， 以0.976 g的产率得到6,7-二氢噻吩并[3,2-c]吡啶-4(5h)-酮
  参考文献：
  名称：

  氨基噻吩并吡啶酮的光氧化产生更有效的PTP4A3抑制剂†

  摘要：

  磷酸酶PTP4A3是一个有吸引力的抗癌靶标，但有关其在细胞中确切作用的知识仍然不完全。PTP4A家族的一种有效的，结构上新颖的抑制剂是通过对活性较低，电子富集的噻吩并吡啶酮（1）进行光氧合获得的。亚氨基噻吩并吡啶二酮13表现出更高的溶液稳定性，可以很容易地通过两条新的合成路线获得，这些路线在制备1时趋于一致。1的后期光氧合以高收率得到13，突出表明了该反应潜在地改变了1的结构和性质。生物铅化合物，并为扩大SAR调查范围创造了价值。类似物13应该成为进一步探索PTP4A3在肿瘤进展中的作用的有价值的工具。

  DOI：

  10.1039/c6ob00946h
• 作为产物：
  描述：

  噻吩乙胺 、 三光气 在 碳酸氢钠 作用下， 以 二氯甲烷 、 水 为溶剂， 反应 2.5h， 生成 异氰酸-2-(2-噻吩基)乙基酯
  参考文献：
  名称：

  氨基噻吩并吡啶酮的流入光氧化产生亚氨基吡啶二酮PTP4A3磷酸酶抑制剂

  摘要：

  连续流光氧化7-氨基噻吩并[3,2- c ]吡啶-4（5 H）-产生7-亚氨基噻吩并[3,2 - c ]吡啶-4,6（5 H，7 H）-二酮已经开发出利用环境空气作为唯一反应物的技术。N- H亚胺形成为主要产物，并且出色的官能团耐受性和克级转化率（无需色谱纯化）可实现氨基噻吩并吡啶酮支架的简便后期分散。几种类似物在体外具有对癌症相关蛋白酪氨酸磷酸酶PTP4A3的有效抑制作用，并且SAR支持探索性对接模型。

  DOI：

  10.1039/c9ob00025a

文献信息

• An automated, polymer-assisted strategy for the preparation of urea and thiourea derivatives of 15-membered azalides as potential antimalarial chemotherapeutics
  作者：Antun Hutinec、Renata Rupčić、Dinko Žiher、Kirsten S. Smith、Wilbur Milhous、William Ellis、Colin Ohrt、Zrinka Ivezić Schönfeld

  DOI：10.1016/j.bmc.2011.01.030

  日期：2011.3

  series of 15-membered azalide urea and thiourea derivatives has been synthesized and evaluated for their in vitro antimalarial activity against chloroquine-sensitive (D6), chloroquine/pyremethamine resistant (W2) and multidrug resistant (TM91C235) strains of Plasmodium falciparum. We have developed an effective automated synthetic strategy for the rapid synthesis of urea/thiourea libraries of a macrolide

  合成了一系列15元氮杂内酰胺脲和硫脲衍生物，并评估了它们对恶性疟原虫的氯喹敏感性（D6），氯喹/乙胺嘧啶抗性（W2）和多药耐药性（TM91C235）菌株的体外抗疟活性。我们已经开发出一种有效的自动化合成策略，用于大环内酯支架的尿素/硫脲库的快速合成。使用溶液相策略合成化合物，总收率为50–80％。大多数合成的化合物具有抑制作用。前三种化合物对所有三种菌株的效力比阿奇霉素高30-65倍，阿奇霉素具有抗疟疾活性。
• [EN] QUINOLINE AND QUINAZOLINE DERIVATIVES HAVING AFFINITY FOR 5HT1-TYPE RECEPTORS<br/>[FR] DERIVES DE QUINOLINE ET DE QUINAZOLINE PRESENTANT UNE AFFINITE VIS-A-VIS DES RECEPTEURS DU TYPE 5HT1
  申请人：GLAXO GROUP LTD

  公开号：WO2005014552A1

  公开（公告）日：2005-02-17

  Compounds of formula (I) and pharmaceutically acceptable salts thereof are provided: wherein R1, m, X, R2, n, W, p, Y, Z, R3, R4, R5 and q have the meanings as defined in the description. Methods of preparation and uses thereof in therapy, particularly for CNS disorders such as depression or anxiety, are also disclosed.

  提供了式(I)的化合物及其药用盐：其中R1、m、X、R2、n、W、p、Y、Z、R3、R4、R5和q的含义如描述中所定义。还公开了制备方法以及在治疗中的用途，特别是用于抑郁症或焦虑等中枢神经系统疾病。
• New Pyridine Analogues II
  申请人：Brickmann Kay

  公开号：US20070244088A1

  公开（公告）日：2007-10-18

  The present invention relates to certain new pyridin analogues of Formula (I) to processes for preparing such compounds, to their utility in medicine in general and especially as P2Y 12 inhibitors and as anti-thrombotic agents, etc, their use as medicaments in cardiovascular diseases as well as pharmaceutical compositions containing them.

  本发明涉及某些新的Formula (I)的吡啶类似物，涉及制备这类化合物的方法，它们在医学上的用途，特别是作为P2Y12受体拮抗剂和抗血栓药物等，它们在心血管疾病中作为药物的用途，以及含有它们的药物组合物。
• COMPOUNDS USEFUL AS INHIBITORS OF PROTEIN KINASES
  申请人：Vasudevan Anil

  公开号：US20100035919A1

  公开（公告）日：2010-02-11

  Disclosed herein are compounds of formula (I) or pharmaceutical acceptable salts thereof, wherein A, X 1 , X 2 , R 1 , R 2 , R 3 , m, n, and p are defined in the specification. Compositions including the compounds which can be useful for inhibiting Rho kinase (ROCK) and methods for using the compositions are also described.

  本文披露了式（I）的化合物或其药用可接受的盐，其中A、X1、X2、R1、R2、R3、m、n和p在规范中有定义。还描述了包括这些化合物的组合物，这些组合物可用于抑制Rho激酶（ROCK），并描述了使用这些组合物的方法。
• Substituted imidazoles, their preparation and use
  申请人：Dörwald Florencio Zaragoza

  公开号：US06908926B1

  公开（公告）日：2005-06-21

  Disclosed is a novel class of substituted imidazole compounds, pharmaceutical compositions containing them and uses of these compounds in the treatment and/or prevention of diseases and disorders related to the histamine H3 receptor. More particularly, these compounds are useful for the treatment and/or prevention of diseases and disorders in which an interaction with the histamine H3 receptor is beneficial. These imidazoles compounds have the formula I wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , A, X, Y and Z are as defined in the specification.

  揭示了一类新型的取代咪唑化合物，包括含有它们的药物组合物以及这些化合物在治疗和/或预防与组胺H3受体相关的疾病和紊乱中的用途。更具体地说，这些化合物对于治疗和/或预防与组胺H3受体相互作用有益的疾病和紊乱是有用的。这些咪唑化合物具有以下式I的结构，其中R1、R2、R3、R4、R5、R6、A、X、Y和Z的定义如规范中所述。