雄酮

雄酮 基本信息
CAS号 53-41-8 分子式 C19H30O2
分子量 290.44000 精确质量  290.22500
PSA  37.30000 LogP  3.95910

等价的CAS号:

53-41-8,53-42-9,481-28-7,481-29-8,571-30-2,571-31-3,6030-68-8,6247-88-7,19778-17-7,19778-18-8,20120-02-9,20120-07-4,20120-08-5,20783-88-4,34864-66-9,36378-51-5,52746-44-8,84416-35-3,102207-98-7,145918-93-0

基本信息 展开↓

CAS号:
53-41-8
3D弹球模型:
立即前往扯扯看
分子式:
C19H30O2
分子量:
290.44000
中文名称:
雄酮
英文名称:
androsterone
中文别名:
雄酮;
酮基化甾醇;
3α-Hydroxy-5α-androstan-17-one
英文别名:
androsterone;
5alpha-Androsterone;
3alpha-Hydroxy-5alpha-androstan-17-one;
Androtine;
5alpha-Androstane-3alpha-ol-17-one;
Atromide ICI;
Androkinine;
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;
3alpha-Hydroxyetioallocholan-17-one;
3-Epihydroxyetioallocholan-17-one
精确分子量/精确质量:
290.22500
极性分子表面积/PSA:
37.30000
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:
MFCD00003618
EINECS:
200-173-4
PubChem:
24869692
BRN:
2217626
InChI:
InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12?,13-,14?,15?,16?,18-,19-/m0/s1

生产制备方法及用途展开↓

用途


生化研究。 雄性激素和蛋白同化激素。

物化性质展开↓

外观与性状:
白色颗粒
密度:
1.085g/cm3
熔点:
180-185ºC
沸点:
413.1ºC at 760mmHg
闪点:
176.4ºC
折射率:
1.536
存储条件/存储方法:

  本品应密封保存。

其它信息:

1.       性状:白色结晶或粉末。无气味。真空中升华。不被毛地黄皂苷所沉淀。

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):185185.5

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率:未确定

8.       闪点(ºC):未确定

9.       比旋光度(º):+94.6°C0.7,无水乙醇中)、[α]D15 +87.8°C1.5,二氧六环中)。

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:溶于多数有机溶剂,不溶于水。

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:
22-24/25
RTECS号:
BV8053000
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

  • 111222-34-5

    (3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-((tetrahydrofuran-2-yl)oxy)tetradecahydro-1H-cyclopenta[a]phenanthren-17(2H)-one

  • ~99%

  • 53-41-8

    雄酮

  • 846-46-8

    5a-雄甾烷二酮

  • ~64%

  • 53-41-8

    雄酮

  • 5717-77-1

    (3β,5α)-3-hydroxyandrostan-17-one 1,2-ethanediyl acetal

  • ~58%

  • 53-41-8

    雄酮

化学图谱

  1. 雄烯二酮红外图谱(IR1)

  2. 雄烯二酮红外图谱(IR2)

  3. 雄烯二酮质谱(MS)

  4. 雄烯二酮核磁图(1HNMR)

  5. 雄烯二酮核磁图(13CNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
BV8053000
CHEMICAL NAME :
5-alpha-Androstan-17-one, 3-alpha-hydroxy-
CAS REGISTRY NUMBER :
53-41-8
BEILSTEIN REFERENCE NO. :
2217626
LAST UPDATED :
199612
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C19-H30-O2
MOLECULAR WEIGHT :
290.49

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
8400 ug/kg
SEX/DURATION :
male 21 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct
REFERENCE :
ENDOAO Endocrinology (Baltimore). (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21203) V.1- 1917- Volume(issue)/page/year: 21,313,1937
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
80 mg/kg
SEX/DURATION :
female 13-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - urogenital system
REFERENCE :
ENDOAO Endocrinology (Baltimore). (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21203) V.1- 1917- Volume(issue)/page/year: 99,1490,1976 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3818 No. of Facilities: 53 (estimated) No. of Industries: 2 No. of Occupations: 2 No. of Employees: 767 (estimated) No. of Female Employees: 347 (estimated)
毒理学数据:

1、繁殖毒性:雄性大鼠皮下TDLo8400ug/kg21天前交配;雌性大鼠肌内TDLo80mg/kg13-20天后受孕

MSDS 展开↓

Name: Androsterone 97% Material Safety Data Sheet
Synonym: 3_-Hydroxy-5_-Androstan-17-One; Cis-Androsterone
CAS: 53-41-8
Section 1 - Chemical Product   MSDS Name:Androsterone 97% Material Safety Data Sheet
Synonym:3_-Hydroxy-5_-Androstan-17-One; Cis-Androsterone

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
53-41-8 Androsterone 97 200-173-4
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Adverse reproductive effects have been reported in animals.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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 agent most appropriate to extinguish fire. 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, then place into a suitable container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Hormones and antibiotics room.

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# 53-41-8: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Granules
Color: white
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 181.00 - 184.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water: practically insoluble
Specific Gravity/Density:
Molecular Formula: C19H30O2
Molecular Weight: 290.44

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 53-41-8: BV8053000 LD50/LC50:
Not available.
Carcinogenicity:
Androsterone - Not listed by ACGIH, IARC, or NTP.
Other:
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
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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 53-41-8: No information available.
Canada
CAS# 53-41-8 is listed on Canada's DSL List.
CAS# 53-41-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 53-41-8 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:83.49

2、   摩尔体积(m3/mol):267.6

3、   等张比容(90.2K)677.7

4、   表面张力(dyne/cm)41.1

5、   极化率(10-24cm3)33.10

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:1

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:2

6.拓扑分子极性表面积37.3

7.重原子数量:21

8.表面电荷:0

9.复杂度:459

10.同位素原子数量:0

11.确定原子立构中心数量:7

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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