4-乙氧基羰基咪唑-2-硫醇 | 64038-64-8

• 物质功能分类: 医药中间体
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 4-乙氧基羰基咪唑-2-硫醇
• 中文别名: 2-巯基咪唑-4-甲酸乙酯；2,3-二氢-2-硫羰基-1H-咪唑-4-羧酸乙酯；2-巯基-1H-咪唑-4-羧酸乙酯；2-巯基咪唑-4-羧酸乙酯
• 英文名称: ethyl 2-mercapto-1H-imidazole-5-carboxylate
• 英文别名: 2-thioxo-2,3-dihydro-1H-imidazole-4-carboxylic acid ethyl ester；2-mercapto-3H-imidazole-4-carboxylic acid ethyl ester；2-Mercapto-imidazol-5(4)-carbonsaeure-aethylester；Ethyl 2-mercapto-1h-imidazole-4-carboxylate；ethyl 2-sulfanylidene-1,3-dihydroimidazole-4-carboxylate
• CAS: 64038-64-8
• 化学式: C₆H₈N₂O₂S
• mdl: MFCD00068042
• 分子量: 172.208
• InChiKey: PONOGPICUOALRU-UHFFFAOYSA-N

物化性质

• 熔点：
  191 °C
• 沸点：
  254.3±50.0 °C(Predicted)
• 密度：
  1.35±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  11
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  82.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2933290090
• 危险性防范说明：
  P233,P260,P261,P264,P271,P280,P302+P352,P304,P304+P340,P305+P351+P338,P312,P321,P332+P313,P337+P313,P340,P362,P403,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Name:	Ethyl 2-mercapto-1H-imidazole-4-carboxylate 97% Material Safety Data Sheet
Synonym:	4-Ethoxycarbonylimidazole-2-thio
CAS:	64038-64-8

Section 1 - Chemical Product MSDS Name:Ethyl 2-mercapto-1H-imidazole-4-carboxylate 97% Material Safety Data Sheet
Synonym:4-Ethoxycarbonylimidazole-2-thio

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
64038-64-8	Ethyl 2-mercapto-1H-imidazole-4-carbox	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. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
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# 64038-64-8: 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 - pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 191 - 193 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: C6H8N2O2S
Molecular Weight: 172

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, reducing agents, acids, acid chlorides.
Hazardous Decomposition Products:
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# 64038-64-8: NI8590000 LD50/LC50:
Not available.
Carcinogenicity:
Ethyl 2-mercapto-1H-imidazole-4-carboxylate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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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
No information available.
IMO
No information available.
RID/ADR
No information available.

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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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 64038-64-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 64038-64-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 64038-64-8 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

制备方法与用途

用途：咪唑酸乙酯的中间体。

反应信息

• 作为反应物：
  描述：

  4-乙氧基羰基咪唑-2-硫醇 在 硫酸 作用下， 生成
  参考文献：
  名称：

  Chakrabarti, Jiban K.; Smith, Colin W., Journal of the Chemical Society. Perkin transactions I, 1991, # 2, p. 488 - 489

  摘要：

  DOI：
• 作为产物：
  描述：

  乙酰甘氨酸乙酯 在 sodium ethanolate 、 甲酸乙酯 、 盐酸 、 potassium thioacyanate 作用下， 以 甲苯 、 水 为溶剂， 反应 2.0h， 以41%的产率得到4-乙氧基羰基咪唑-2-硫醇
  参考文献：
  名称：

  [EN] IMIDAZOLE COMPOUNDS AS INHIBITORS OF ENPP1
  [FR] COMPOSÉS D'IMIDAZOLE EN TANT QU'INHIBITEURS D'ENPP1

  摘要：

  提供了具有抑制ENPP1活性的化合物。这些化合物具有以下结构（I）：或其药物可接受的盐，互变异构体，立体异构体或前药，其中L，R1，R2a，R2b，R2c，R2d，R2e和n的定义如本文所述。本公开提供了与制备和使用此类化合物相关的方法，包括含有这些化合物的药物组合物，以及用于治疗与ENPP1相关的疾病的方法，包括哺乳动物中的不受控制的细胞增殖，癌症和病毒或细菌感染。

  公开号：

  WO2022119928A1

文献信息

• INHIBITORS OF PRENYL-PROTEIN TRANSFERASE
  申请人：——

  公开号：US20020045759A1

  公开（公告）日：2002-04-18

  The present invention is directed to peptidomimetic compounds which inhibit prenyl-protein transferase and the prenylation of the oncogene protein Ras. The invention is further directed to chemotherapeutic compositions containing the compounds of this invention and methods for inhibiting prenyl-protein transferase and the prenylation of the oncogene protein Ras.

  本发明涉及抑制异戊二烯蛋白转移酶和癌基因蛋白Ras的预尾基类似物化合物。该发明进一步涉及含有本发明化合物的化疗组合物以及用于抑制异戊二烯蛋白转移酶和癌基因蛋白Ras的预尾基化的方法。
• [EN] SUBSTITUTED PIPERIDINE CARBAMATES FOR USE AS INHIBITORS OF HORMONE SENSITIVE LIPASE<br/>[FR] CARBAMATES DE PIPERIDINE A SUBSTITUTION UTILISES EN TANT QU'INHIBITEURS DE LA LIPASE HORMONOSENSIBLE
  申请人：NOVO NORDISK AS

  公开号：WO2004111032A1

  公开（公告）日：2004-12-23

  Novel substituted piperidine carbamates, pharmaceutical compositions comprising them and use thereof in the treatment and/or prevention of diseases and disorders related to hormone sensitive lipase. More particularly, the compounds are useful for the treatment and/or prevention of diseases and disorders in which modulation of the activity of hormone sensitive lipase is beneficial.

  新型替代哌啶羰酸酯化合物，包括它们的药物组合物以及在治疗和/或预防与激素敏感性脂肪酶相关的疾病和紊乱中的应用。更具体地说，这些化合物对于治疗和/或预防需要调节激素敏感性脂肪酶活性的疾病和紊乱是有益的。
• [EN] HINDERED DISULFIDE DRUG CONJUGATES<br/>[FR] CONJUGUÉS MÉDICAMENTEUX À PONT DISULFURE ENCOMBRÉ
  申请人：GENENTECH INC

  公开号：WO2017064675A1

  公开（公告）日：2017-04-20

  The invention relates generally to disulfide drug conjugates wherein a linker comprising a sulfur-bearing carbon atom substituted with at least one hydrocarbyl or substituted hydrocarbyl is conjugated by a disulfide bond to a cysteine sulfur atom of a targeting carrier, and wherein the linker is further conjugated to a drug moiety. The invention further relates to activated linker-drug conjugates suitable for conjugation to a targeting carrier by a disulfide bond. The invention further relates to methods for preparing hindered disulfide drug conjugates.

  该发明一般涉及二硫键药物偶联物，其中含有至少一个被至少一个碳氢化合物或取代碳氢化合物所取代的含硫碳原子的连接剂通过二硫键与靶向载体的半胱氨酸硫原子偶联，并且连接剂进一步与药物部分偶联。该发明进一步涉及适合通过二硫键与靶向载体偶联的活化连接剂-药物偶联物。该发明还进一步涉及制备受阻二硫键药物偶联物的方法。
• AZETIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS
  申请人：Aissaoui Hamed

  公开号：US20100222600A1

  公开（公告）日：2010-09-02

  The invention relates to novel azetidine compounds of formula (I), wherein R 1 , R 2 , and X are as described in the description and their use as orexin receptor antagonists.

  这项发明涉及一种新型的式(I)的氮杂环丙烷化合物，其中R1、R2和X如描述中所述，并且它们作为促进睡眠的药物受体拮抗剂的用途。
• 3-HETEROARYL (AMINO OR AMIDO)-1-(BIPHENYL OR PHENYLTHIAZOLYL) CARBONYLPIPERIDINE DERIVATIVES AS OREXIN RECEPTOR INHIBITORS
  申请人：Aissaoui Hamed

  公开号：US20100069418A1

  公开（公告）日：2010-03-18

  The invention relates to piperidine compounds of formula (I) wherein X-R 1 represents —N(H)-pyrimidinyl, wherein said pyrimidinyl is unsubstituted or mono-substituted wherein the substituent is selected from (C 1-4 )alkyl or halogen, or X-R 1 represents —NH—C(O)-heterocyclyl, wherein the heterocyclyl is selected from benzofuranyl and imidazo[2,1-b]-thiazolyl, wherein said heterocyclyl is unsubstituted or independently mono-, di-, or tri-substituted wherein the substituents are independently selected from (C 1-4 )alkyl; A represents a phenyl- or thiazolyl-group, wherein the phenyl or thiazolyl is unsubstituted or mono-substituted with (C 1-4 )alkyl; B represents a phenyl-group, wherein the phenyl is unsubstituted or mono-, or di-substituted, wherein the substituents are independently selected from the group consisting of (C 1-4 )alkyl, (C 1-4 )alkoxy, trifluoromethyl, cyano and halogen; to pharmaceutically acceptable salts thereof, and to the use of such compounds use as medicaments, especially as orexin receptor antagonists.

  该发明涉及式（I）的哌啶化合物，其中X-R1代表-N(H)-嘧啶基，其中所述的嘧啶基未取代或单取代，取代基选自（C1-4）烷基或卤素，或者X-R1代表-NH-C(O)-杂环基，其中所述的杂环基选自苯并呋喃基和咪唑[2,1-b]-噻唑基，其中所述的杂环基未取代或独立单取代、双取代或三取代，取代基独立选自（C1-4）烷基；A代表苯基或噻唑基，其中所述的苯基或噻唑基未取代或单取代为（C1-4）烷基；B代表苯基，其中所述的苯基未取代或单取代、双取代，取代基独立选自（C1-4）烷基、（C1-4）烷氧基、三氟甲基、氰基和卤素；以及其药学上可接受的盐，以及将这类化合物用作药物，特别是用作促觉醒素受体拮抗剂。