2,3-二氢-2-硫代-4-噻唑乙酸乙酯 | 38449-49-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 2,3-二氢-2-硫代-4-噻唑乙酸乙酯
• 中文别名: 2,3-二氢-2-硫氧代-4-噻唑乙酸乙酯
• 英文名称: 2-mercapto-4-ethoxycarbonylmethylthiazole
• 英文别名: (2-thioxo-2,3-dihydro-thiazol-4-yl)-acetic acid ethyl ester；(2-Thioxo-2,3-dihydro-thiazol-4-yl)-essigsaeure-aethylester；ethyl 2,3-dihydro-2-thioxothiazol-4-acetate；Ethyl2-(2-mercaptothiazol-4-yl)acetate；ethyl 2-(2-sulfanylidene-3H-1,3-thiazol-4-yl)acetate
• CAS: 38449-49-9
• 化学式: C₇H₉NO₂S₂
• 分子量: 203.286
• InChiKey: ZIXKPHHHPPZJFK-UHFFFAOYSA-N

物化性质

• 熔点：
  136-144 °C
• 沸点：
  304.1±44.0 °C(Predicted)
• 密度：
  1.3988 (rough estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  12
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  95.7
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2934100090

SDS

Name:	2 3-Dihydro-2-Thioxo-4-Thiazoleacetic Acid Ethyl Ester 96% (Titr.) Material Safety Data Sheet
Synonym:	None known
CAS:	38449-49-9

Section 1 - Chemical Product MSDS Name:2 3-Dihydro-2-Thioxo-4-Thiazoleacetic Acid Ethyl Ester 96% (Titr.) Material Safety Data Sheet
Synonym:None known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
38449-49-9	2,3-Dihydro-2-Thioxo-4-Thiazoleacetic	96	253-937-4

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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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# 38449-49-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: light brown
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 136.00 - 144.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H9NO2S2
Molecular Weight: 203.29

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen sulfide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 38449-49-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2,3-Dihydro-2-Thioxo-4-Thiazoleacetic Acid Ethyl Ester - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 38449-49-9: No information available.
Canada
CAS# 38449-49-9 is listed on Canada's NDSL List.
CAS# 38449-49-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 38449-49-9 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,3-二氢-2-硫代-4-噻唑乙酸乙酯 在 水 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 4.0h， 以63%的产率得到2,3-二氢化-2-硫代-4-噻唑乙酸
  参考文献：
  名称：

  IDO inhibitors

  摘要：

  目前提供的方法包括：(a) 调节吲哚胺2,3-二氧化酶的活性，包括将吲哚胺2,3-二氧化酶与本文描述的某一方面中描述的化合物的调节有效量接触；(b) 治疗需要吲哚胺2,3-二氧化酶（IDO）介导的免疫抑制的受试者，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量；(c) 治疗受益于吲哚胺-2,3-二氧化酶酶活性抑制的医疗状况，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量；(d) 增强抗癌治疗的有效性，包括给予抗癌药物和本文描述的某一方面中描述的化合物；(e) 治疗与癌症相关的肿瘤特异性免疫抑制，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量；以及(f) 治疗与传染病相关的免疫抑制，例如HIV-I感染，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量。

  公开号：

  US10047066B2
• 作为产物：
  描述：

  bis-(4-ethoxycarbonylmethyl-thiazol-2-yl)-disulfide 在 肼 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 以94.5%的产率得到2,3-二氢-2-硫代-4-噻唑乙酸乙酯
  参考文献：
  名称：

  Maiti, Samarendra N.; Spevak, Paul; Singh, Maya Prakash, Synthetic Communications, 1988, vol. 18, # 6, p. 575 - 582

  摘要：

  DOI：

文献信息

• IDO inhibitors
  申请人：Mautino Mario

  公开号：US10047066B2

  公开（公告）日：2018-08-14

  Presently provided are methods for (a) modulating an activity of indoleamine 2,3-dioxygenase comprising contacting an indoleamine 2,3-dioxygenase with a modulation effective amount of a compound as described in one of the aspects described herein; (b) treating indoleamine 2,3-dioxygenase (IDO) mediated immunosuppression in a subject in need thereof, comprising administering an effective indoleamine 2,3-dioxygenase inhibiting amount of a compound as described in one of the aspects described herein; (c) treating a medical conditions that benefit from the inhibition of enzymatic activity of indoleamine-2,3-dioxygenase comprising administering an effective indoleamine 2,3-dioxygenase inhibiting amount of a compound as described in one of the aspects described herein; (d) enhancing the effectiveness of an anti-cancer treatment comprising administering an anti-cancer agent and a compound as described in one of the aspects described herein; (e) treating tumor-specific immunosuppression associated with cancer comprising administering an effective indoleamine 2,3-dioxygenase inhibiting amount of a compound as described in one of the aspects described herein; and (f) treating immunosuppression associated with an infectious disease, e.g., HIV-I infection, comprising administering an effective indoleamine 2,3-dioxygenase inhibiting amount a compound as described in one of the aspects described herein.

  目前提供的方法包括：(a) 调节吲哚胺2,3-二氧化酶的活性，包括将吲哚胺2,3-二氧化酶与本文描述的某一方面中描述的化合物的调节有效量接触；(b) 治疗需要吲哚胺2,3-二氧化酶（IDO）介导的免疫抑制的受试者，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量；(c) 治疗受益于吲哚胺-2,3-二氧化酶酶活性抑制的医疗状况，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量；(d) 增强抗癌治疗的有效性，包括给予抗癌药物和本文描述的某一方面中描述的化合物；(e) 治疗与癌症相关的肿瘤特异性免疫抑制，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量；以及(f) 治疗与传染病相关的免疫抑制，例如HIV-I感染，包括给予本文描述的某一方面中描述的化合物的有效吲哚胺2,3-二氧化酶抑制量。
• Synthese und biochemische Eigenschaften von heterocyclischen Thioäthern des 2-Chlor-6-mercaptopurins / Synthesis and Biochemical Properties of Heterocyclic Thioethers of 2-Chloro-6-mercaptopurine
  作者：G. Niebch、Fr. Schneider

  DOI：10.1515/znb-1972-0616

  日期：1972.6.1

  The synthesis of the following thioethers of 2-chloro-6-mercaptopurine is described: 2-chloro-6-[4-phenyl-imidazole-2-thio] purine; 2-chloro-6- [4-guanidopropyl-imidazole-2-thio] purine; 2-chloro-6-[4-t.butyl-thiazole-2-thio] purine; 2-chloro-6- [4-phenyl-thiazole-2-thio] purine; 2-chloro-6- [4-methylthiazole-2-thio] purine; 2-chloro-6- [4-carbethoxymethyl-thiazole-2-thio] purine; 2-chloro-6- [4-c

  描述了以下 2-氯-6-巯基嘌呤硫醚的合成：2-氯-6-[4-苯基-咪唑-2-硫]嘌呤；2-氯-6-[4-胍基丙基-咪唑-2-硫代]嘌呤；2-氯-6-[4-t.丁基-噻唑-2-硫代]嘌呤；2-氯-6-[4-苯基-噻唑-2-硫代]嘌呤；2-氯-6-[4-甲基噻唑-2-硫代]嘌呤；2-氯-6-[4-carbethoxymethyl-thiazole-2-thio]嘌呤；2-chloro-6- [4-carboxamido-5-amino-thiazole-2-thio] 嘌呤；2-氯-6-[5-苯基-噻二唑(1,3,4)-2-硫代]嘌呤；2-氯-6-[5-叔丁基-噻二唑(1,3,4)-2-硫代]嘌呤；2-氯-6-[四唑-5-硫代]嘌呤。这些化合物的硫醚键在温和条件下被亲核试剂特别是硫醇裂解。这些化合物不会被腹水细胞代谢，而是优先结合到细胞表面。它们是 DNA-、RNA-、以及不同程度的腹水细胞
• THERAPEUTIC AGENT FOR OPHTHALMIC DISEASE
  申请人：MITSUBISHI TANABE PHARMA CORPORATION

  公开号：US20160193217A1

  公开（公告）日：2016-07-07

  The present invention provides a therapeutic agent or prophylactic agent for an ophthalmic disease caused by ocular angiogenesis, which contains a morpholine compound represented by the formula (1) wherein ring A is aryl optionally having substituent(s) and the like; ring B is arylene optionally having substituent(s) and the like; m=0-2; n=1-5; X is a bond and the like; Y is a bond and the like; and Z is a hydrogen atom and the like, or a pharmaceutically acceptable salt thereof as an active ingredient.

  本发明提供一种治疗或预防由眼部血管生成引起的眼科疾病的治疗剂或预防剂，其含有由式（1）所代表的吗啉化合物，其中环A是芳基，可选择地具有取代基等；环B是芳基，可选择地具有取代基等；m=0-2；n=1-5；X是键等；Y是键等；Z是氢原子等，或其药学上可接受的盐作为活性成分。
• 2-Substituted-3-hydroxythiazolo(2,3-8)-thiazolium salts and mesoionic
  申请人：American Home Products Corporation

  公开号：US04327221A1

  公开（公告）日：1982-04-27

  Novel 2-substituted-3-hydroxythiazolo[2,3-b]thiazolium salts, the mesoionic didehydro derivatives thereof and related compounds and their use as modulators of the immune response are disclosed.

  本发明涉及2-取代-3-羟基噻唑并[2,3-b]噻唑盐、其介离子二脱氢衍生物和相关化合物，以及它们作为免疫反应调节剂的用途。
• [EN] NEW CEPHEM COMPOUNDS AND PHARMACEUTICAL USE THEREOF<br/>[FR] NOUVEAUX COMPOSES DE CEPHEM ET LEUR UTILISATION PHARMACEUTIQUE
  申请人：FUJISAWA PHARMACEUTICAL CO., LTD.

  公开号：WO1997029111A1

  公开（公告）日：1997-08-14

  (EN) This invention relates to new cephem compounds represented by general formula (I) wherein each symbol is as defined in the specification or a salt thereof, which has antimicrobial activity against $i(Helicobacter pylori), and are useful as anti-$i(Helicobacter pylori) agents, anti-gastritis agents, anti-ulcer agents and anti-cancer agents.(FR) Cette invention concerne un nouveau composé de céphem représenté par la formule générale (I) dans laquelle chaque symbole est tel que défini dans la description. Cette invention concerne également les sels de ce composé, lequel possède une activité antimicrobienne dirigée contre l'$i(Helicobacter pylori). Ce composé est utile en qualité d'agent de lutte contre l'$i(Helicobacter pylori), les gastrites, les ulcères et le cancer.

  该发明涉及新的头孢菌素化合物，由通式（I）表示，其中每个符号如规范中所定义或其盐，具有抗菌活性，可用作抗$ i（幽门螺杆菌）剂，抗胃炎剂，抗溃疡剂和抗癌剂。该化合物对$ i（幽门螺杆菌）具有抗菌活性，因此对于治疗幽门螺杆菌感染、胃炎、溃疡和癌症等方面具有重要作用。