2-硫代四氢-1,3-恶唑 | 5840-81-3

• 物质功能分类: 有机原料 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 中文名称: 2-硫代四氢-1,3-恶唑
• 中文别名: 2-恶唑烷硫酮；2-三氧代四氢-1,3-噁唑
• 英文名称: oxazolidine-2-thione
• 英文别名: 1,3-oxazolidine-2-thione
• CAS: 5840-81-3
• 化学式: C₃H₅NOS
• mdl: MFCD00125763
• 分子量: 103.145
• InChiKey: UMURLIQHQSKULR-UHFFFAOYSA-N

物化性质

• 熔点：
  97-99℃
• 沸点：
  85-91 °C
• 密度：
  1.31
• 闪点：
  27℃
• 溶解度：
  DMSO：250 mg/mL（2423.89 mM；需要超声波）
• 稳定性/保质期：
  在常温常压下保持稳定，应避免接触潮湿的空气和水。

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.666
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 安全说明：
  S24/25
• 包装等级：
  III
• 危险类别：
  4.1
• 危险性防范说明：
  P240,P210,P241,P264,P280,P302+P352,P370+P378,P337+P313,P305+P351+P338,P362+P364,P332+P313
• 危险品运输编号：
  1325
• 危险性描述：
  H315,H319,H228
• 储存条件：
  密封保存，储存在阴凉干燥的仓库中。冷藏时，请保持温度在4℃。

SDS

Name:	2-Thioxotetrahydro-1 3-oxazole 98% Material Safety Data Sheet
Synonym:	None Known
CAS:	5840-81-3

Section 1 - Chemical Product MSDS Name:2-Thioxotetrahydro-1 3-oxazole 98% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
5840-81-3	2-Thioxotetrahydro-1,3-oxazole	98%	unlisted

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: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. 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. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Keep refrigerated. (Store below 4C/39F.)

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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# 5840-81-3: 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:
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: Crystalline powder
Color: white - slightly beige
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
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: C3H5NOS
Molecular Weight: 103.13

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Excess heat, exposure to moist air or water.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 5840-81-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Thioxotetrahydro-1,3-oxazole - 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.
WGK (Water Danger/Protection)
CAS# 5840-81-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5840-81-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5840-81-3 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

生物活性方面，1,3-氧化唑烷-2-硫酮（1,3-Oxazolidine-2-thione）是一种恶唑烷硫酮。研究显示，在褐壳蛋鸡中使用该化合物会导致甲状腺增大，并显著降低肝脏中的三甲胺氧化酶活性。

反应信息

• 作为反应物：
  描述：

  2-硫代四氢-1,3-恶唑 在 硝酸乙酸酐 作用下， 反应 1.0h， 生成 3-硝基-2-恶唑烷酮
  参考文献：
  名称：

  环状硫代氨基甲酸酯的同时氧化脱硫和硝化反应合成环状N-硝基氨基甲酸酯

  摘要：

  五元和六元环状硫代氨基甲酸酯与乙酰基硝酸盐的反应导致剧烈反应，产生大量的红棕色氮氧化物烟雾，并以高产率（> 95％）产生相应的环状N-硝基氨基甲酸酯。从氨基醇开始使用“硫代氨基甲酸酯”路线的环状N-硝基氨基甲酸酯的总收率优于通过环状氨基甲酸酯的常规路线。J.杂环化​​学。（2011）。

  DOI：

  10.1002/jhet.862
• 作为产物：
  描述：

  (2-Hydroxy-ethyl)-dithiocarbamic acid; compound with triethyl-amine 在 氯甲酸乙酯 、 三乙胺 作用下， 以 氯仿 为溶剂， 生成 2-硫代四氢-1,3-恶唑
  参考文献：
  名称：

  Fueloep, Ferenc; Csirinyi, Gyoergy; Bernath, Gabor, Synthesis, 1985, # 12, p. 1149 - 1151

  摘要：

  DOI：

文献信息

• [EN] N-ACYL AMINO ACID COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS D'ACIDES AMINÉS N-ACYLE ET MÉTHODES D'UTILISATION
  申请人：PLIANT THERAPEUTICS INC

  公开号：WO2018049068A1

  公开（公告）日：2018-03-15

  The invention relates to compounds of formula (I), or a salt thereof wherein R1, A, L, and R2 and n are as described herein. Compounds of formula (I) and pharmaceutical compositions thereof are ανβ1 integrin inhibitors that are useful for treating tissue specific fibrosis.

  该发明涉及式(I)的化合物或其盐，其中R1、A、L、R2和n如本文所述。式(I)的化合物及其药物组成物是ανβ1整合素抑制剂，可用于治疗特定组织纤维化。
• Preparation of novel metal dithiocarbamate complexes containing ω-OH group. Stabilization effect of the OH group on the HNCS2-Mt linkage
  作者：Ryoki Nomura、Satoru Fujii、Akihisa Takabe、Haruo Matsuda

  DOI：10.1016/s0277-5387(00)86410-4

  日期：1989.1

  Abstract The direct condensation between metal oxide powders (Zn II , In III , Sb III and Bi III ) and dithiocarbamic acids, prepared by the reaction of ethanolamine or 1,3-propanolamine with CS 2 , gave corresponding metal dithiocarbamate complexes in good yields. Although antimony and bismuth dithiocarbamates decomposed up to 80°C to give elimination products such as oxazolidine-2-thione, thiazolidine-2-thione

  摘要乙醇胺或1,3-丙醇胺与CS 2反应制得的金属氧化物粉末（Zn II，In III，Sb III和Bi III）与二硫代氨基甲酸直接缩合，得到了相应的金属二硫代氨基甲酸酯配合物。尽管二硫代氨基甲酸锑和铋在高达80°C的温度下分解，得到消除产物，如恶唑烷-2-硫酮，噻唑烷-2-硫酮或双（3-羟丙基）硫脲，但在苯中于80℃加热后可回收锌和铟衍生物。保持6小时。在诸如Bu 2 SnO，BuSnO 2 H和Ph 3 SbO的有机金属氧化物与二硫代氨基甲酸的反应中，即使在20℃下也直接获得了消除产物。
• Carbon Tetrabromide Promoted Reaction of Amines with Carbon Disulfide: Facile and Efficient Synthesis of Thioureas and Thiuram Disulfides
  作者：Fushun Liang、Qun Liu、Jing Tan、Chengri Piao

  DOI：10.1055/s-0028-1083199

  日期：2008.11

  A novel carbon tetrabromide promoted one-pot reaction of amines and carbon disulfide under mild conditions has been developed, which provides a straightforward and efficient access to thioureas and thiuram disufides, depending on the nature of the amines employed. The promotion effect is explained as the transient formation of a sulfenyl bromide intermediate from dithiocarbamate and carbon tetrabromide

  已经开发出一种在温和条件下促进胺和二硫化碳的一锅反应的新型四溴化碳，根据所用胺的性质，它可以直接有效地获得硫脲和二硫化秋兰姆。促进作用被解释为在反应过程中由二硫代氨基甲酸酯和四溴化碳瞬时形成亚磺酰溴中间体。
• 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。
• Synthesis and Use of Achiral Oxazolidine-2-thiones in Selective Preparation of<i>trans</i>2,5-Disubstituted Tetrahydrofurans
  作者：Gaël Jalce、Xavier Franck、Bruno Figadère

  DOI：10.1002/ejoc.200800907

  日期：2009.1

  The use of achiral N-acetyloxazolidine-2-thiones in the C-glycosylation of lactol acetates has allowed us to prepare with high diastereoselectivity the expected trans 2,5-disubstituted tetrahydrofurans. A study based on the role of the steric hindrance of the N-acetyloxazolidine-2-thiones is reported. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

  在乳醇乙酸酯的 C-糖基化中使用非手性 N-乙酰恶唑烷-2-硫酮使我们能够以高非对映选择性制备预期的反式 2,5-二取代四氢呋喃。报道了一项基于 N-乙酰恶唑烷-2-硫酮的空间位阻作用的研究。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

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