141942-85-0

• 常用中文名：(R)-(-)-4-氰基-3-羟基丁酸乙酯
• 常用英文名：Ethyl (3R)-4-cyano-3-hydroxybutanoate
• CAS号：141942-85-0
• 分子式：C₇H₁₁NO₃
• 分子量：157.167
• 发布时间：2018-12-05 21:50:14
• 更新时间：2024-01-07 17:07:06
• 【用途一】
  医药中间体，是降血脂药物阿伐他汀钙的主要原料
  【用途二】
  用作药品阿伐他汀中间体

名称

• 中文名: R(-)-4-氰基-3-羟基丁酸乙酯
• 英文名: Ethyl (R)-(-)-4-cyano-3-hydroxybutyate
• 中文别名: 4-氰基-3-羟基丁酸乙酯; 侧链ATS-5; (R)-(-)-3-羟基-4-氰基丁酸乙酯; (R)-4-氰基-3-羟基丁酸乙酯; (R)-(-)-4-氰基-3-羟基丁酸乙酯; 阿托伐他汀中间体Ats-5
• 英文别名: EINECS 430-220-6; Ethyl (3R)-4-cyano-3-hydroxybutanoate; Ethyl-(R)-(+)-4-Cyano-3-Hydroxybutanoate; Butanoic acid, 4-cyano-3-hydroxy-, ethyl ester, (3R)-; MFCD00672878; Ethyl (R)-(-)-4-cyano-3-hydroxybutyrate; Ethyl (R)-4-cyano-3-hydroxybutanoate; Ethyl (R)-(−)-4-cyano-3-hydroxybutyrate; ATS-5; (R)-(-)-4-Cyano-3-hydroxybutyric acid ethyl ester; (R)-(-)-4-Cyano-3-hydroxybutyratic acid,ethyl ester; NC1YQ1VO2 &&R Form; RETINCIC ACID

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 325.6±27.0 °C at 760 mmHg
• 分子式: C₇H₁₁NO₃
• 分子量: 157.167
• 闪点: 150.7±23.7 °C
• 精确质量: 157.073898
• PSA: 70.32000
• LogP: -0.24
• 外观性状: 黄色液体
• 蒸汽压: 0.0±1.6 mmHg at 25°C
• 折射率: 1.455
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

  避免氧化物、酸
• 分子结构:

  1、摩尔折射率：37.66

  2、摩尔体积（cm³/mol）：138.8

  3、等张比容（90.2K）：357.7

  4、表面张力（dyne/cm）：44.1

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：14.92

  7、单一同位素质量：157.073893 Da

  8、标称质量：157 Da

  9、平均质量：157.1671 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:-0.5

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:5

  5.互变异构体数量:无

  6.拓扑分子极性表面积70.3

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:170

  10.同位素原子数量:0

  11.确定原子立构中心数量:1

  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：无色的液体

  2. 密度（g/mL,20℃）：1.114

  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）：270

  6. 沸点（ºC,KPa）：未确定

  7. 折射率：n20/D 1.448

  8. 闪点（ºC）：>110

  9. 比旋光度（º）：-5

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（Pa,20ºC）：未确定

  12. 饱和蒸气压（KPa,20ºC）：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：不溶于水

MSDS

Name: Ethyl (R)-4-cyano-3-hydroxybutanoate 99% Material Safety Data Sheet Synonym: CAS: 141942-85-0 Section 1 - Chemical Product MSDS Name:Ethyl (R)-4-cyano-3-hydroxybutanoate 99% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 141942-85-0 Ethyl (R)-4-cyano-3-hydroxybutanoate 99% 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, or foam. Do NOT use carbon dioxide. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 141942-85-0: 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: Clear liquid Color: light yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: > 270 deg C Freezing/Melting Point: Not available. Autoignition Temperature: Not available. Flash Point: > 190 deg C (> 374.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Soluble. Specific Gravity/Density: 1.114 Molecular Formula: C7H11NO3 Molecular Weight: 157.17 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: High temperatures, incompatible materials, light, exposure to moist air or water. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 141942-85-0 unlisted. LD50/LC50: Not available. Carcinogenicity: Ethyl (R)-4-cyano-3-hydroxybutanoate - 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 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# 141942-85-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 141942-85-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 141942-85-0 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: 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。

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
• 危害码 (欧洲): Xi:Irritant
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): 26-36
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 1
• 海关编码: 2926909090

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