Alpha-甲基-DL-色氨酸甲酯

Alpha-甲基-DL-色氨酸甲酯 基本信息
CAS号 114524-80-0 分子式 C13H16N2O2
分子量 232.27800 精确质量  232.12100
PSA  68.11000 LogP  2.30110

基本信息 展开↓

CAS号:
114524-80-0
3D弹球模型:
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分子式:
C13H16N2O2
分子量:
232.27800
中文名称:
Alpha-甲基-DL-色氨酸甲酯
英文名称:
α-Methyl-D,L-tryptophan Methyl Ester
中文别名:
Alpha-甲基-DL-色氨酸甲酯;
甲基二氨基-3-(氢-吲哚-3基)-2-甲基羧酸;
2-氨基-3-(1H-吲哚-3-基)-2-甲基丙酸甲酯;
Α-甲基-DL-色氨酸甲酯
英文别名:
α-Methyl-D,L-tryptophan Methyl Ester;
DL-α-METHYLTRYPTOPHAN METHYL ESTER HYDROCHLORIDE
精确分子量/精确质量:
232.12100
极性分子表面积/PSA:
68.11000
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:
MFCD00152138
InChI:
The Key: RCUNGDZWHFRBBP-UHFFFAOYSA-N

物化性质展开↓

外观与性状:
白色结晶固体
密度:
1.213g/cm3
熔点:
139-142ºC
沸点:
394.3ºC at 760mmHg
闪点:
192.3ºC
其它信息:

1.     性状:未确定

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):139-142

5.     沸点(ºC,常压):未确定

6.     沸点(ºC,2mmHg):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:未确定

安全信息展开↓

危险类别码:
R34
安全说明:
S26-S36/37/39-S45
危险标志:
C: Corrosive;

合成路线查看所有的合成路线

  • 19779-75-0

    methyl 2-(benzylideneamino)-3-(1H-indol-3-yl)propanoate

  • 114524-80-0

    Alpha-甲基-DL-色氨酸甲酯

  • 74761-92-5

    methyl (S)-2-(benzylideneamino)-3-(1H-indol-3-yl)-2-methylpropanoate

  • 114524-80-0

    Alpha-甲基-DL-色氨酸甲酯

MSDS 展开↓

Name: Methyl 2-amino-3-(1h-indol-3-yl)-2-methylpropanoate 97% Material Safety Data Sheet
Synonym: Methyl 2-amino-3-(1H-indol-3-yl)-2-methylpropionat
CAS: 114524-80-0
Section 1 - Chemical Product   MSDS Name:Methyl 2-amino-3-(1h-indol-3-yl)-2-methylpropanoate 97% Material Safety Data Sheet
Synonym:Methyl 2-amino-3-(1H-indol-3-yl)-2-methylpropionat

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
114524-80-0 Methyl 2-amino-3-(1H-indol-3-yl)-2-met 97% unlisted
Hazard Symbols: C
Risk Phrases: 34

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Causes burns.
Potential Health Effects
Eye:
Causes eye burns.
Skin:
Causes skin burns.
Ingestion:
Causes gastrointestinal tract burns.
Inhalation:
Causes chemical burns to the respiratory tract.
Chronic:
Not available.

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:
Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do not induce vomiting. Get medical aid immediately. Wash mouth out with water.
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:
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 foam, dry chemical, or carbon dioxide.

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.

Section 7 - HANDLING and STORAGE
  Handling:
Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
Corrosives area.

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# 114524-80-0: 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: Solid
Color: tan
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 139 - 142 deg C
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: C13H16N2O2
Molecular Weight: 232

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, acrid smoke and fumes, ammonia.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 114524-80-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Methyl 2-amino-3-(1H-indol-3-yl)-2-methylpropanoate - 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: AMINES, SOLID, CORROSIVE, N.O.S.*
Hazard Class: 8
UN Number: 3259
Packing Group: III
IMO
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing Group: III
RID/ADR
Shipping Name: AMINES, SOLID, CORROSIVE, N.O.S.
Hazard Class: 8
UN Number: 3259
Packing group: III

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: C
Risk Phrases:
R 34 Causes burns.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
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# 114524-80-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 114524-80-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 114524-80-0 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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:67.25

2、摩尔体积(cm3/mol):191.4

3、等张比容(90.2K):515.5

4、表面张力(dyne/cm):52.6

5、介电常数:无可用的

6、极化率(10-24cm3):26.66

7、单一同位素质量:232.121178Da

8、标称质量:232Da

9、平均质量:232.2783Da

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积68.1

7.重原子数量:17

8.表面电荷:0

9.复杂度:295

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:1

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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