3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸

3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸 基本信息
CAS号 96363-20-1 分子式 C15H21NO5
分子量 295.33100 精确质量  295.14200
PSA  84.86000 LogP  3.12660

基本信息 展开↓

CAS号:
96363-20-1
分子式:
C15H21NO5
分子量:
295.33100
中文名称:
3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸
英文名称:
3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
中文别名:
3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸;
3-N-叔丁氧羰基氨基-3-(4-甲氧基苯基)丙酸;
3-NBOC-氨基-3-(4-甲氧基苯基)丙酸
英文别名:
3-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;
Boc-3-Amino-3-(4-methoxyphenyl)propionic acid;
3-(Boc-amino)-3-(4-methoxyphenyl)propionic acid;
D,L-3-{[(1,1-dimethylethoxy)carbonyl]amino}-3-(4-methoxyphenyl)propanoic acid;
3-[(tert-butoxycarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
精确分子量/精确质量:
295.14200
极性分子表面积/PSA:
84.86000
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:
MFCD02090694
EINECS:
000-000-0
BRN:
5586996
InChI:
InChI=1/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-13(17)18)10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/p-1/t12-/m1/s1

物化性质展开↓

密度:
1.167g/cm3
熔点:
167-169ºC (dec.)
沸点:
463.2ºC at 760mmHg
闪点:
233.9ºC
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。远离氧化剂。冷藏。

稳定性相关:

常温常压下稳定,避免与强氧化剂接触。

其它信息:

1.      性状:白色或灰白色粉末

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):167-169

5.      沸点(ºC,常压):未确定

6.      沸点(ºC2mmHg):未确定

7.      折射率(n20/D):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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

安全信息展开↓

海关代码:
2922509090
危险类别码:
R36/37/38
安全说明:
S26-S37/39
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
:
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 24424-99-5

    二碳酸二叔丁酯

  • +

  • 5678-45-5

    3-氨基-3-(4-甲氧基苯基)丙酸

  • ~85%

  • 96363-20-1

    3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸

  • 123-11-5

    对甲氧基苯甲醛

  • 96363-20-1

    3-(Boc-氨基)-3-(4-甲氧基苯基)丙酸

毒理性展开↓

生态数据:

对水是不危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 3-N-BOC-AMINO-3(4-METHOXYPHENYL)PROPIONIC ACID Material Safety Data Sheet
Synonym: 3-N-(TERT-BUTOXYCARBONYL)-AMINO-3-(4-METHOXYPHENYL)PROPIONIC ACI
CAS: 96363-20-1
Section 1 - Chemical Product   MSDS Name:3-N-BOC-AMINO-3(4-METHOXYPHENYL)PROPIONIC ACID Material Safety Data Sheet
Synonym:3-N-(TERT-BUTOXYCARBONYL)-AMINO-3-(4-METHOXYPHENYL)PROPIONIC ACI

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
96363-20-1 3-N-BOC-AMINO-3(4-METHOXYPHENYL)PROPIO ca100 unlisted
| |NIC ACID | |
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:
Effects may be delayed.

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 soap and water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
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 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 appropriate foam.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Clean up spills immediately, observing precautions in the Protective Equipment section. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Minimize dust generation and accumulation. 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 tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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.
Personal Protective Equipment Eyes: Wear chemical goggles.
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. Always use a NIOSH or European Standard EN 149 approved respirator when necessary.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: white
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: C15H21NO5
Molecular Weight: 295.1507

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Not available.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Not available.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 96363-20-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-N-BOC-AMINO-3(4-METHOXYPHENYL)PROPIONIC ACID - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.

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# 96363-20-1: No information available.
United Kingdom Occupational Exposure Limits
United Kingdom Maximum Exposure Limits
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 96363-20-1 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 96363-20-1 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:2922509090

概述:
2922509090. 其他氨基醇酚、氨基酸酚及其他含氧基氨基化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary:
2922509090. other amino-alcohol-phenols, amino-acid-phenols and other amino-compounds with oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1、   疏水参数计算参考值(XlogP):2.6

2、   氢键供体数量:1

3、   氢键受体数量:5

4、   可旋转化学键数量:6

5、   互变异构体数量:2

6、   拓扑分子极性表面积(TPSA):87.7

7、   重原子数量:21

8、   表面电荷:-1

9、   复杂度:350

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

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  • 24424-99-5

    二碳酸二叔丁酯

  • 5678-45-5

    3-氨基-3-(4-甲氧基苯基)丙酸

  • 123-11-5

    对甲氧基苯甲醛

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