38026-46-9

• 常用中文名：4-氧代-2-硫代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
• 常用英文名：5-Pyrimidinecarboxylicacid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester
• CAS号：38026-46-9
• 分子式：C₇H₈N₂O₃S
• 分子量：200.215
• 相关类别： 医药中间体 杂环化合物 嘧啶类化合物 尿(脲)嘧啶
• 发布时间：2018-06-19 17:49:05
• 更新时间：2024-01-10 18:02:10

名称

• 中文名: 5-乙酯基-2-硫代尿嘧啶
• 英文名: 5-carbethoxy-2-thiouracil
• 中文别名: 2-硫代尿嘧啶-5-甲酸乙酯
• 英文别名: Ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate; Ethyl 4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate; Ethyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-carboxylat; 5-pyrimidinecarboxylic acid, 1,6-dihydro-2-mercapto-6-oxo-, ethyl ester; Ethyl 6-oxo-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate; ethyl 4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylate; Ethyl 2-thiouracil-5-carboxylate; EINECS 253-749-2; 5-pyrimidinecarboxylic acid, 4-hydroxy-2-mercapto-, ethyl ester; MFCD00006074; 5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-4-oxo-2-thioxo-, ethyl ester; ethyl 4-hydroxy-2-mercaptopyrimidine-5-carboxylate; ethyl 4-hydroxy-2-sulfanylpyrimidine-5-carboxylate

物化性质

• 密度: 1.4±0.1 g/cm3
• 熔点: 249-255 °C (dec.)(lit.)
• 分子式: C₇H₈N₂O₃S
• 分子量: 200.215
• 精确质量: 200.025558
• PSA: 111.11000
• LogP: -0.20
• 外观性状: 略橙色细结晶粉末
• 折射率: 1.607
• 储存条件:

  密封、阴凉、干燥保存

• 稳定性:

  常规情况下不会分解，没有危险反映

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.1

  2.氢键供体数量:2

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:12

  6.拓扑分子极性表面积99.5

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:298

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1. 性状：粉末

  2. 密度（g/mL,20 ºC）：2.28

  3. 相对蒸汽密度（g/mL,空气=1）： 未确定

  4. 熔点（ºC）：250

  5. 沸点（ºC,1.1 kPa）：未确定

  6. 沸点（ºC,12mm hg）：48-50

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）： 未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）： 未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：可溶解的

MSDS

Name: 5-Carbethoxy-2-Thiouracil 99% Material Safety Data Sheet Synonym: Ethyl 2-Thiouracil-5-Carboxylate CAS: 38026-46-9 Section 1 - Chemical Product MSDS Name:5-Carbethoxy-2-Thiouracil 99% Material Safety Data Sheet Synonym:Ethyl 2-Thiouracil-5-Carboxylate Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 38026-46-9 5-Carbethoxy-2-Thiouracil 99% 253-749-2 Hazard Symbols: None Listed. Risk Phrases: None Listed. 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. 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: 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. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam. 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. 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. 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# 38026-46-9: 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: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: light orange Odor: None reported. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 249.00 - 255.00 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: C7H8N2O3S Molecular Weight: 200.21 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, oxides of sulfur, irritating and toxic fumes and gases, carbon dioxide, nitrogen. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 38026-46-9: UV7775000 LD50/LC50: Not available. Carcinogenicity: 5-Carbethoxy-2-Thiouracil - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. 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. 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# 38026-46-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 38026-46-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 38026-46-9 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1、急性毒性：小鼠腹腔LD50：250 mg/kg； 生态学数据: 对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : UV7775000 CHEMICAL NAME : 5-Pyrimidinecarboxylic acid, 4-hydroxy-2-mercapto-, ethyl ester CAS REGISTRY NUMBER : 38026-46-9 LAST UPDATED : 199012 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C7-H8-N2-O3-S MOLECULAR WEIGHT : 200.23 WISWESSER LINE NOTATION : T6N CNJ BSH DQ EVO2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 250 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: AD691-490

安全

• 安全声明 (欧洲): S24/25
• WGK德国: 3
• RTECS号: UV7775000
• 海关编码: 2933599090

合成路线

53554-29-3 ~74% 38026-46-9

文献：Landreau; Deniaud; Reliquet; Meslin Journal of Heterocyclic Chemistry, 2001 , vol. 38, # 1 p. 93 - 98

33142-25-5 17356-08-0 ~% 38026-46-9

文献：Anderson et al. Journal of the American Chemical Society, 1945 , vol. 67, p. 2197,2200

17356-08-0 87-13-8 ~% 38026-46-9

文献：Ballard; Johnson Journal of the American Chemical Society, 1942 , vol. 64, p. 794,797

上下游产品

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53554-29-3 33142-25-5 87-13-8
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海关

海关编码	2933599090
中文概述	2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期
Summary	2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%