甘胆酸钠

甘胆酸钠 基本信息
CAS号 863-57-0 分子式 C26H42NNaO6
分子量 487.60500 精确质量  487.29100
PSA  129.92000 LogP  1.62110

等价的CAS号:

863-57-0,51006-65-6,76656-31-0

基本信息 展开↓

CAS号:
863-57-0
3D弹球模型:
立即前往扯扯看
分子式:
C26H42NNaO6
分子量:
487.60500
中文名称:
甘胆酸钠
英文名称:
sodium glycocholate
中文别名:
甘胆酸钠;
甘氨胆酸钠水合物;
甘氨胆酸钠盐;
甘氨胆酸钠;
N-(3a,7a,12a-三羟基-24-羰基胆烷-24-基)-甘氨酸钠盐
英文别名:
sodium glycocholate;
GLYCOCHOLIC ACID SODIUM SALT;
Sodium glycocholate hydrate
精确分子量/精确质量:
487.29100
极性分子表面积/PSA:
129.92000
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:
MFCD09037360
EINECS:
212-730-9
PubChem:
24895292
BRN:
3854517
InChI:
InChI=1/C26H43NO6.Na/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29;/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-;/m1./s1

生产制备方法及用途展开↓

制备方法


生物培养基。

用途简介


用途


生物培养基。

物化性质展开↓

外观与性状:
淡绿色固体
熔点:
210-215 °C (subl.)(lit.)
沸点:
692ºC at 760 mmHg
闪点:
372.3ºC
折射率:
30 ° (C=1, H2O)
存储条件/存储方法:

密封干燥保存。

其它信息:

1.      性状:白色至浅黄色结晶或粉末。有不愉快气味。味苦。
2.      密度(g/mL,25/4):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):230~240 °C (subl.)

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,5.2kPa):未确定

7.      折射率:30 ° (C=1, H2O)

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:溶于水,乙醇

安全信息展开↓

WGK_Germany:
3
德国有关水污染物质的分类清单
安全说明:
S22-S24/25
RTECS号:
MB9265100
安全标志:
S22:不要吸入粉尘。
S24/25:防止皮肤和眼睛接触。

合成路线查看所有的合成路线

  • 81-25-4

    胆酸

  • +

  • 56-40-6

    甘氨酸

  • ~94%

  • 863-57-0

    甘胆酸钠

化学图谱

  1. 甘氨胆酸钠盐红外图谱(IR1)

  2. 甘氨胆酸钠盐红外图谱(IR2)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MB9265100
CHEMICAL NAME :
Glycine, N-choloyl-, monosodium salt
CAS REGISTRY NUMBER :
863-57-0
LAST UPDATED :
199404
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C26-H43-N-O6.Na
MOLECULAR WEIGHT :
488.69

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

MUTATION DATA

TEST SYSTEM :
Rodent - rat
DOSE/DURATION :
400 mg/kg
REFERENCE :
JJCREP Japanese Journal of Cancer Research. (Elsevier Science Pub. BV, POB 211, 1000 AE Amsterdam, Netherlands) V.76- 1985- Volume(issue)/page/year: 78,32,1987 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 80519 No. of Facilities: 68 (estimated) No. of Industries: 1 No. of Occupations: 6 No. of Employees: 2770 (estimated)
毒理学数据:

大鼠口经LD50400mg/kg

MSDS 展开↓

  Material Safety Data Sheet

Section 1. Identification of the substance
    Product Name:      Sodium glycocholate    
    Synonyms:

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
    Ingredient name:        Sodium glycocholate    
    CAS number:        863-57-0    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels, refrigerated.    

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not specified    
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula: C26H42NO6.Na
    Molecular weight: 487.6

Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

Section 11. Toxicological information
    No data.

Section 12. Ecological information
    No data.

Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
    Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.


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、   氢键供体数量:4

2、   氢键受体数量:6

3、   可旋转化学键数量:6

4、   互变异构体数量:2

5、   拓扑分子极性表面积(TPSA):130

6、   重原子数量:34

7、   表面电荷:0

8、   复杂度:766

9、   同位素原子数量:0

10、   确定原子立构中心数量:11

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:2

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