1005-39-6

• 常用中文名：2-甲硫基嘧啶-4,6-二胺
• 常用英文名：4,6-DIAMINO-2-METHYLMERCAPTOPYRIMIDINE
• CAS号：1005-39-6
• 分子式：C₅H₈N₄S
• 分子量：156.20900
• 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：2018-12-30 12:18:29
• 更新时间：2024-01-03 23:10:25

名称

• 中文名: 4,6-二氨基-2-甲基巯基嘧啶
• 英文名: 4,6-Diamino-2-Methylmercaptopyrimidine
• 中文别名: 4,6-二氨基-2-甲巯基嘧啶
• 英文别名: EINECS 213-735-9; 4,6-Diamino-2-methylmercaptopyrimidine; MFCD00023241; 2-methylsulfanylpyrimidine-4,6-diamine

物化性质

• 密度: 1.38g/cm3
• 沸点: 413.5ºC at 760mmHg
• 熔点: 189-193ºC
• 分子式: C₅H₈N₄S
• 分子量: 156.20900
• 闪点: 203.9ºC
• 精确质量: 156.04700
• PSA: 103.12000
• LogP: 1.52530
• 外观性状: 淡黄色结晶粉末
• 蒸汽压: 0mmHg at 25°C
• 折射率: 1.671
• 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，避免强氧化剂接触

• 分子结构:

  1、 摩尔折射率：42.22

  2、 摩尔体积（m³/mol）：112.9

  3、 等张比容（90.2K）：343.0

  4、 表面张力（dyne/cm）：85.1

  5、 介电常数：不可用

  6、 偶极距（10 ^-24cm ³）：不可用

  7、 极化率：16.73

• 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:5

  4.可旋转化学键数量:1

  5.互变异构体数量:5

  6.拓扑分子极性表面积103

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:99.8

  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℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：189-193

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,23mmHg）：未确定

  7. 折射率(n 20/D) ：未确定

  8. 闪点（ºF）：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: 4 6-Diamino-2-methylmercaptopyrimidine 98% Material Safety Data Sheet Synonym: None Known CAS: 1005-39-6 Section 1 - Chemical Product MSDS Name:4 6-Diamino-2-methylmercaptopyrimidine 98% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 1005-39-6 4,6-Diamino-2-methylmercaptopyrimidine 98% 213-735-9 Hazard Symbols: XN Risk Phrases: 22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. May cause chemical conjunctivitis. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Immediately 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. 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. 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. 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: 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. Use with adequate ventilation. Wash clothing before reuse. 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# 1005-39-6: 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: Crystalline powder Color: light yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 189 - 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: C5H8N4S Molecular Weight: 156.21 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable at room temperature in closed containers under normal storage and handling conditions. Conditions to Avoid: Incompatible materials, dust generation, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1005-39-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 4,6-Diamino-2-methylmercaptopyrimidine - Not listed by ACGIH, IARC, or NTP. 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 Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: III IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: III RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: XN Risk Phrases: R 22 Harmful if swallowed. 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 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1005-39-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1005-39-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1005-39-6 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

生态学数据: 对水是稍微有害的，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

安全

• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S22-S24/25
• 危险品运输编码: UN 2811
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2933599090

合成路线

1004-39-3 ~87% 1005-39-6

文献：Mohebbi, Shohreh; Falcon-Perez, Juan Manuel; Gonzalez, Esperanza; Millet, Oscar; Mato, Jose Maria; Kobarfard, Farzad Chemical and Pharmaceutical Bulletin, 2012 , vol. 60, # 1 p. 70 - 78

1004-39-3 74-88-4 ~% 1005-39-6

文献：Journal of the American Chemical Society, , vol. 74, p. 1644,1646

74-88-4 ~% 1005-39-6

文献：American Chemical Journal, , vol. 32, p. 353

上下游产品

上游产品  2
1004-39-3 74-88-4
下游产品  8
106157-98-6 1431-40-9 31458-45-4 67-52-7
36707-43-4 36707-44-5 36707-42-3 52222-43-2

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%