L-苏氨酸甲酯盐酸盐

L-苏氨酸甲酯盐酸盐 基本信息
CAS号 39994-75-7 分子式 C5H12ClNO3
分子量 169.60700 精确质量 　169.05100
PSA 　72.55000 LogP 　0.36980
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等价的CAS号：

39994-75-7,60538-15-0,60538-18-3,62076-66-8,76419-75-5,79617-27-9,108724-12-5
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 结构与计算数据 上下游

基本信息 展开↓

CAS号：
39994-75-7
3D弹球模型：
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分子式：
C5H12ClNO3
分子量：
169.60700
中文名称：
L-苏氨酸甲酯盐酸盐
英文名称：
Methyl L-threoninate hydrochloride
中文别名：
L-苏氨酸甲酯盐酸盐;
AZTREONAM INTERMEDIATES;
H-THR-OME·HCL;
H-苏氨酸-OME盐酸盐
英文别名：
Methyl L-threoninate hydrochloride;
L-Threonine methyl ester hydrochloride;
methyl (2S,3R)-2-amino-3-hydroxybutanoate,hydrochloride
精确分子量/精确质量：
169.05100
极性分子表面积/PSA：
72.55000
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：
MFCD00037677
EINECS：
254-738-5
PubChem：
24900327
BRN：
3562717
InChI：
InChI=1/C5H11NO3.ClH/c1-3(7)4(6)5(8)9-2;/h3-4,7H,6H2,1-2H3;1H/t3?,4-;/m0./s1

物化性质展开↓

外观与性状：
透明至淡黄色液体
熔点：
64 °C
沸点：
274.4ºC at 760 mmHg
闪点：
119.8ºC
存储条件/存储方法：

 密封、阴凉、干燥保存

稳定性相关：

常规情况下不会分解，没有危险反应

其它信息：

1.       性状：未确定

2.       密度（g/mL,20ºC）：未确定

3.       相对蒸汽密度（g/mL,空气=1）： 未确定

4.       熔点（ºC）：60

5.       沸点（ºC）：未确定

6.       沸点（ºC，15mm hg）：未确定

7.       折射率：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（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）： 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

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S24/25
危险标志：
Xi

合成路线查看所有的合成路线

  • 67-56-1

    甲醇

  • +

  • 72-19-5

    L-苏氨酸

  • →

    ~99%

  • 39994-75-7

    L-苏氨酸甲酯盐酸盐

  • 60538-19-4

    N-boc-L-threonine methyl ester

  • →

    ~95%

  • 39994-75-7

    L-苏氨酸甲酯盐酸盐

毒理性

生态数据：

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。

MSDS 展开↓

Name: l-Threonine methyl ester hydrochloride Material Safety Data Sheet
Synonym:
CAS: 39994-75-7
Section 1 - Chemical Product   MSDS Name:l-Threonine methyl ester hydrochloride Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
39994-75-7 L-Threonine methyl ester hydrochloride 254-738-5
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:
Vacuum or sweep up material and place into a suitable disposal container.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a tightly closed container. Store in a dry area. Deep freeze (below -20C).
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 39994-75-7: 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: Powder
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 64 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: C5H11NO3.HCl
Molecular Weight: 169.61
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.
Hazardous Decomposition Products:
Hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 39994-75-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
L-Threonine methyl ester hydrochloride - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 39994-75-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 39994-75-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 39994-75-7 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↓

计算化学数据

1、   疏水参数计算参考值（XlogP）：-1

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：3

5、   拓扑分子极性表面积（TPSA）：74.2

6、   重原子数量：9

7、   表面电荷：1

8、   复杂度：104

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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