125995-13-3

• 常用中文名：(4R,6R)-2,2-二甲基-6-(2-氨乙基)-1,3-二氧六环-4-乙酸叔丁酯
• 常用英文名：(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
• CAS号：125995-13-3
• 分子式：C₁₄H₂₇NO₄
• 分子量：273.368
• 发布时间：2018-12-17 13:27:27
• 更新时间：2024-01-09 17:42:55
• 【用途一】
  用作阿伐他汀系列中间体

名称

• 中文名: 6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯
• 英文名: (4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
• 中文别名: (4R,6R)-6-氨乙基-2,2-二甲基n-1,3-二氧己环-4-乙酸叔丁酯; 6-氨乙基-2,2-二甲基-1,3-二氯六环-4-乙酸叔丁酯; (4R,6R)-6-(氨乙基)-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯; 6-氨乙基-2,2-二甲基-1,3-二氧戊环-乙酸叔丁酯; 侧链ATS-9; (4R,6R)-2,2-二甲基-6-(2-氨乙基)-1,3-二氧六环-4-乙酸叔丁酯; (4R,6R)-2,2-二甲基-6-(2-氨乙基)-1,3-二氧六环-4-乙酸叔丁酯; 2-[(4R,6R)-6-(2-氨乙基)-2,2-二甲基-1,3-二恶烷-4-基]乙酸叔丁酯; 2-[(4R,6R)-6-(2-氨乙基)-2,2-二甲基-1,3-二恶烷-4-基]乙酸叔丁酯; 6-氨乙基-2,2-二甲基-1,3-二氧戊环-4-乙酸叔丁酯; 阿托伐他汀中间体Ats-9
• 英文别名: (4R-cis)-1,1-dimethylethyl-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate; Atorvastatin Intermediate 1; 3-dioxane-4-acetate; tert-Butyl 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate; (4R,6R)-Tert-Butyl-6-(2-Aminoe; 6R)-tert-Butyl-6-(2-aMinoethyl)-2; 2-Methyl-2-propanyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate; 4R,6R)-tert-Butyl-6-(2-aMinoethyl)-2,2-diMethyl-1; (4R,Cis)-1,1-diMethylethyl6-aMinoethyl; tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate; (4R-cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester; Tert-butyl[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1, 3-dioxan-4-yl]acetate; [(4R,6R)-6-(2-Amino-ethyl)-2,2-dimethyl-[1,3]dioxan-4-yl]-acetic acid tert-butyl ester; 2-[(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid tert-Butyl Ester; tert-Butyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate; tert-Butyl 6-aminoethyl-2,2-dimethyl-1,3-dioxolane-4-acetate; (4R-cis)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid tertiary butyl ester; ATS-9; 2-diMethyl-1; tert-butyl 2-((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate; MFCD07369252; 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-; tert-butyl ((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-yl)acetate

物化性质

• 密度: 1.0±0.1 g/cm3
• 沸点: 339.8±17.0 °C at 760 mmHg
• 分子式: C₁₄H₂₇NO₄
• 分子量: 273.368
• 闪点: 96.8±17.3 °C
• 精确质量: 273.194000
• PSA: 70.78000
• LogP: 1.38
• 外观性状: 淡黄色油性液体
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.446
• 储存条件: 密闭于阴凉干燥环境中
• 稳定性:

  遵照规定使用和储存则不会分解。

• 水溶解性: 可溶于：氯仿
• 分子结构:

  1、 摩尔折射率：73.43

  2、 摩尔体积（m³/mol）：275.3

  3、 等张比容（90.2K）：668.6

  4、 表面张力（dyne/cm）：34.7

  5、 极化率（10^-24cm³）：29.11

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.1

  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：6

  5、 拓扑分子极性表面积（TPSA）：72.4

  6、 重原子数量：19

  7、 表面电荷：1

  8、 复杂度：309

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：2

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多:

  1. 性状：黄色粘性液体

  2. 密度（g/mL,25/4℃）：无可用

  3. 相对蒸汽密度（g/mL,空气=1）：无可用

  4. 熔点（ºC）：无可用

  5. 沸点（ºC,常压）：无可用

  6. 沸点（ºC,5.2kPa）：无可用

  7. 折射率：1.454-1.456

  8. 闪点（ºC）：无可用

  9. 比旋光度（º）：无可用

  10. 自燃点或引燃温度（ºC）：无可用

  11. 蒸气压（kPa,25ºC）：无可用

  12. 饱和蒸气压（kPa,60ºC）：无可用

  13. 燃烧热（KJ/mol）：无可用

  14. 临界温度（ºC）：无可用

  15. 临界压力（KPa）：无可用

  16. 油水（辛醇/水）分配系数的对数值：无可用

  17. 爆炸上限（%,V/V）：无可用

  18. 爆炸下限（%,V/V）：无可用

  19. 溶解性：无可用

MSDS

Name: (4R 6R)-t-Butyl-6-(2-aminoethyl)-2 2-dimethyl-1 3-dioxane-4-acetate Material Safety Data Sheet Synonym: None CAS: 125995-13-3 Section 1 - Chemical Product MSDS Name:(4R 6R)-t-Butyl-6-(2-aminoethyl)-2 2-dimethyl-1 3-dioxane-4-acetate Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 125995-13-3 (4R,6R)-t-Butyl-6-(2-aminoethyl)-2,2-d 95 unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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. 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: 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 125995-13-3: 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: Viscous liquid Color: clear yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: Not available. 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: C13H25NO4 Molecular Weight: 259.35 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, acids, acid chlorides, carbon dioxide, acid anhydrides. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 125995-13-3 unlisted. LD50/LC50: Not available. Carcinogenicity: (4R,6R)-t-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate - 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 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. WGK (Water Danger/Protection) CAS# 125995-13-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 125995-13-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 125995-13-3 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: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xi
• 安全声明 (欧洲): S24/25
• 海关编码: 2932999099

海关

海关编码	2932999099
中文概述	2932999099. 其他仅含氧杂原子的杂环化合物. 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
Summary	2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%