4845-99-2

• 常用中文名：硫酸马钱子碱
• 常用英文名：Brucine sulphate
• CAS号：4845-99-2
• 分子式：C₄₆H₅₄N₄O₁₂S
• 分子量：887.006
• 相关类别： 天然产物 生物碱
• 发布时间：2018-04-25 08:00:00
• 更新时间：2024-02-09 19:55:25
• >98%,Standard References

名称

• 中文名: 硫酸马钱子碱
• 英文名: brucine sulfate
• 中文别名: 白路新硫酸盐
• 英文别名: BRUCINE SULPHATE; 2,3-Dimethoxystrychnidin-10-one sulfate; Brucin,Sulfat; MFCD00013472; BrucineSulphatePuriss; 10,11-DIMETHOXYSTRYCHINE SULFATE SALT; BRUCINE SULFATE SALT; Strychnidin-10-one, 2,3-dimethoxy-, (13ξ)-, sulfate (2:1); (13ξ)-2,3-Dimethoxystrychnidin-10-one sulfate (2:1); EINECS 225-432-9; brucine,sulfate; Dimethoxy strychnine sulfate; Brucine Sulfate,Heptahydrate,Reagent

物化性质

• 密度: 1.41 g/cm3
• 沸点: 633.7ºC at 760 mmHg
• 熔点: ~185 °C (dec.)(lit.)
• 分子式: C₄₆H₅₄N₄O₁₂S
• 分子量: 887.006
• 闪点: 337.1ºC
• 精确质量: 886.345886
• PSA: 250.07000
• LogP: 4.20310
• 外观性状: 白色结晶固体
• 储存条件:

  密封避光保存。

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：

  2、 氢键供体数量：2

  3、 氢键受体数量：14

  4、 可旋转化学键数量：4

  5、 互变异构体数量：3

  6、 拓扑分子极性表面积（TPSA）：177

  7、 重原子数量：63

  8、 表面电荷：0

  9、 复杂度：866

  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：12

  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：3

• 更多:

  1. 性状：白色针状结晶。味苦。

  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）：未确定

  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：溶于水和乙醇及氯仿中。在水中溶解度随硫酸含量而递减。

MSDS

Name: Brucine sulfate heptahydrate reagent ACS Material Safety Data Sheet Synonym: Brucine sulfate; Brucine sulphate; Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1 CAS: 4845-99-2 Section 1 - Chemical Product MSDS Name:Brucine sulfate heptahydrate reagent ACS Material Safety Data Sheet Synonym:Brucine sulfate; Brucine sulphate; Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1 Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4845-99-2 Brucine sulfate 100.0 225-432-9 Hazard Symbols: T+ Risk Phrases: 26/28 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Very toxic by inhalation and if swallowed.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. Poison by ingestion. May cause tremors and convulsions. Inhalation: May cause effects similar to those described for ingestion. May cause respiratory tract irritation. 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 immediately. Skin: Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: If victim is conscious and alert, give 2-4 cupfuls of milk or water. Get medical aid immediately. SPEED IS ESSENTIAL. A DOCTOR MUST BE NOTIFIED AT ONCE. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. 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. 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. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use only in a well-ventilated area. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation. Storage: Store in a tightly closed container. Poison room locked. Store in a cool, dry area away from incompatible substances. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels below recommended exposure limits. Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Exposure Limits CAS# 4845-99-2: 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 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: off-white Odor: none reported pH: Not available. Vapor Pressure: Negligible Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 185 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: 1g/75 mL cold water Specific Gravity/Density: Molecular Formula: C46H52N4O8.H2SO4.7H2O Molecular Weight: 1013.13 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. 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# 4845-99-2 unlisted. LD50/LC50: Not available. Carcinogenicity: Brucine sulfate - 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: II IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: II RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing group: II Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T+ Risk Phrases: R 26/28 Very toxic by inhalation and if swallowed. Safety Phrases: S 1 Keep locked up. S 13 Keep away from food, drink and animal feeding stuffs. 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# 4845-99-2: No information available. Canada CAS# 4845-99-2 is listed on Canada's DSL List. CAS# 4845-99-2 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4845-99-2 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): T+: Very toxic;
• 风险声明 (欧洲): 26/28-52/53
• 安全声明 (欧洲): S13-S45-S61
• 危险品运输编码: UN 1544 6.1/PG 2
• WGK德国: 3
• 包装等级: I
• 危险类别: 6.1(a)