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-1,3-二氧六环-4-乙酸叔丁酯 基本信息
CAS号 125995-13-3 分子式 C14H27NO4
分子量 273.36800 精确质量 　273.19400
PSA 　70.78000 LogP 　2.67750
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等价的CAS号：

125971-86-0,125995-13-3
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目录
基本信息 制备方法与用途 物化性质 安全信息 毒性 MSDS 海关数据 结构与计算数据

基本信息 展开↓

CAS号：
125995-13-3
3D弹球模型：
立即前往扯扯看
分子式：
C14H27NO4
分子量：
273.36800
中文名称：
6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯
英文名称：
(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
中文别名：
6-氨乙基-2,2-二甲基-1,3-二氧六环-4-乙酸叔丁酯;
(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;
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;
ATROVASTATIN INTERMEDIATES;
6-氨乙基-2,2-二甲基-1,3-二氧戊环-4-乙酸叔丁酯
英文别名：
(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-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;
(4R-cis)-1,1-dimethylethyl-[6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;
tert-butyl [(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;
(4R-cis)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic acid tertiary butyl ester;
ATS-9;
tert-Butyl 6-aminoethyl-2,2-dimethyl-1,3-dioxolane-4-acetate;
(4R,Cis)-1,1-diMethylethyl6-aMinoethyl;
(4R-cis)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic acid 1,1-dimethylethyl ester;
Atorvastatin Intermediate 1;
tert-butyl [(4R,6R)-6-aminoethyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate;
(4R,6R)-Tert-Butyl-6-(2-Aminoe;
tert-butyl ((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-yl)acetate;
6R)-tert-Butyl-6-(2-aMinoethyl)-2;
2-diMethyl-1;
tert-Butyl 2-[(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;
3-dioxane-4-acetate;
tert-butyl 2-((4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl)acetate
精确分子量/精确质量：
273.19400
极性分子表面积/PSA：
70.78000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD03701314
InChI：
InChI=1/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/p+1/t10-,11-/m1/s1

生产制备方法及用途展开↓

制备方法

用作阿伐他汀钙侧链。

用途简介

物化性质展开↓

外观与性状：
淡黄色油性液体
密度：
0.992 g/cm3
沸点：
339.8ºC at 760 mmHg
闪点：
96.8ºC
折射率：
1.454-1.456
蒸汽压：
8.94E-05mmHg at 25°C
存储条件/存储方法：

 

 密闭于阴凉干燥环境中

稳定性相关：

 

遵照规定使用和储存则不会分解。

其它信息：

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

安全信息展开↓

海关代码：
2932999099
安全说明：
S24/25
安全标志：
S24/25:防止皮肤和眼睛接触。

毒理性展开↓

生态数据：

 

该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

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

海关数据查看详细

中国海关编码：2932999099

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
摘要/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%

分子结构与计算化学数据展开↓

分子结构数据

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

计算化学数据

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

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