774-07-2

• 常用中文名：6-氨基-2-硫代-1,2-二氢嘧啶-5-羧酸乙酯
• 常用英文名：ethyl 4-amino-2-sulfanylpyrimidine-5-carboxylate
• CAS号：774-07-2
• 分子式：C₇H₉N₃O₂S
• 分子量：199.230
• 相关类别： 医药中间体 杂环化合物 嘧啶类化合物 巯基嘧啶
• 发布时间：2018-12-27 12:24:28
• 更新时间：2024-01-02 20:30:55

名称

• 中文名: 4-氨基-2-巯基嘧啶-5-羧酸乙酯
• 英文名: Ethyl 4-Amino-2-Mercaptopyrimidine-5-Carboxylate
• 中文别名: 4-氨基-2-巯基嘧啶-5-甲基乙酯; 2-巯基-4-氨基-5-乙氧甲酰基嘧啶; 乙基 4-氨基-2-巯基嘧啶-5-甲酸酯
• 英文别名: 5-Pyrimidinecarboxylic acid, 4-amino-1,2-dihydro-2-thioxo-, ethyl ester; MFCD00023227; 5-pyrimidinecarboxylic acid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester; ethyl 4-amino-2-sulfanylpyrimidine-5-carboxylate; 5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester; ethyl 6-amino-2-sulfanylidene-1H-pyrimidine-5-carboxylate; ethyl 4-amino-2-thioxo-1,2-dihydropyrimidine-5-carboxylate; Ethyl 4-amino-2-thioxo-1,2-dihydro-5-pyrimidinecarboxylate; ethyl 6-amino-2-thioxo-1,2-dihydropyrimidine-5-carboxylate

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 386.0±45.0 °C at 760 mmHg
• 熔点: 261-263°C
• 分子式: C₇H₉N₃O₂S
• 分子量: 199.230
• 闪点: 187.2±28.7 °C
• 精确质量: 199.041550
• PSA: 116.90000
• LogP: -0.76
• 外观性状: 白色固体
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.624
• 储存条件:

  保持容器密封，储存在阴凉，干燥的地方

• 稳定性:

  常温常压下稳定，避免氧化物接触

• 分子结构:

  1、 摩尔折射率：51.25

  2、 摩尔体积（m³/mol）：145.1

  3、 等张比容（90.2K）：414.5

  4、 表面张力（dyne/cm）：66.4

  5、 介电常数：

  6、 偶极距（10 ^-24cm ³）：

  7、 极化率：20.31

• 计算化学:

  1.疏水参数计算参考值（XlogP）:0.4

  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109

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:309

  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：未确定

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：261-263°C

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,5.2kPa）：未确定

  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：未确定

MSDS

Name: Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate 97% Material Safety Data Sheet Synonym: CAS: 774-07-2 Section 1 - Chemical Product MSDS Name:Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 774-07-2 Ethyl 4-amino-2-mercaptopyrimidine-5-c 97% unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 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. 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. 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. 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. 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. 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# 774-07-2: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 261 - 263 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: C7H9N3O2S Molecular Weight: 199.23 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents, bases, acid chlorides. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 774-07-2: UV7720000 LD50/LC50: Not available. Carcinogenicity: Ethyl 4-amino-2-mercaptopyrimidine-5-carboxylate - 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 No information available. IMO No information available. RID/ADR No information available. 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# 774-07-2: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 774-07-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 774-07-2 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: 急性毒性：小鼠静脉LD50：320mg/kg 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境 CHEMICAL IDENTIFICATION RTECS NUMBER : UV7720000 CHEMICAL NAME : 5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester CAS REGISTRY NUMBER : 774-07-2 LAST UPDATED : 197901 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C7-H9-N3-O2-S MOLECULAR WEIGHT : 199.25 WISWESSER LINE NOTATION : T6N CNJ BSH DZ EVO2 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 320 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#03521

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36
• RTECS号: UV7720000
• 海关编码: 2933599090

合成路线

17356-08-0 94-05-3 ~74% 774-07-2

文献：Scherbinina; Dar'In; Lobanov Chemistry of Heterocyclic Compounds, 2010 , vol. 46, # 9 p. 1109 - 1115

42466-67-1 17356-08-0 ~% 774-07-2

文献：Journal of the American Chemical Society, , vol. 78, p. 5294,5296 Journal of Organic Chemistry, , vol. 21, p. 567,571 Journal of the American Chemical Society, , vol. 67, p. 2197,2200 Org.Synth.Coll.Vol.IV <1963>566

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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%