1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯

1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯 基本信息
CAS号 52-21-1 分子式 C23H30O6
分子量 402.48100 精确质量  402.20400
PSA  100.90000 LogP  2.12840

基本信息 展开↓

CAS号:
52-21-1
3D弹球模型:
立即前往扯扯看
分子式:
C23H30O6
分子量:
402.48100
中文名称:
1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯
英文名称:
Prednisolone Acetate
中文别名:
1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯;
21-乙酰氧基-1,4-孕甾二烯-11β,17α-二醇-3,20-二酮;
醋酸泼尼松龙
英文别名:
Prednisolone Acetate;
Prednisolone acetate;
Prednisolone-21-acetate
精确分子量/精确质量:
402.20400
极性分子表面积/PSA:
100.90000
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:
MFCD00037710
EINECS:
200-134-1
PubChem:
24898962
BRN:
3111798
InChI:
InChI=1/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18-,20?,21?,22-,23-/m0/s1

生产制备方法及用途展开↓

制备方法


可由乙酸氢化可的松用微生物或二氧化硒脱氢而制得

合成制备方法


可由乙酸氢化可的松用微生物或二氧化硒脱氢而制得

用途简介


外用于治疗过敏性、非感染性皮肤病和一些增生性皮肤疾患。

用途


适用于类风湿关节炎、风湿热、红斑狼疮、硬皮病、皮肌炎、急性淋巴白血病等。

物化性质展开↓

外观与性状:
白色结晶粉末
密度:
1.28g/cm3
熔点:
240-244 °C
沸点:
579.8ºC at 760mmHg
闪点:
198.4ºC
折射率:
112 ° (C=1, Dioxane)
存储条件/存储方法:

本品应密封于阴凉干燥处保存。

其它信息:

1.       性状:无色结晶粉末。无臭。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):237-239

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):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:不溶于水,溶于乙醇,微溶于氯仿、丙酮。

安全信息展开↓

海关代码:
2937210000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R25
安全说明:
S45
RTECS号:
TU4152500
安全标志:
S45:出现意外或者感到不适,立刻到医生那里寻求帮助(最好带去产品容器标签)。
危险标志:
T:Toxic

合成路线查看所有的合成路线

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    1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯

  • +

  • 120612-05-7

    21,21'-diacetoxy-11β,17,11'β,17'-tetrahydroxy-2,2'-diselanediyl-bis-pregna-1,4-diene-3,20-dione

  • 50-24-8

    泼尼松龙

  • +

  • 108-24-7

    乙酸酐

  • 52-21-1

    1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯

  • 24916-88-9

    9α-Chlor-1-dehydro-cortisol-21-acetat

  • 52-21-1

    1,4-孕甾二烯-11β,17α,21-三醇-3,20-二酮 21-醋酸酯

化学图谱

  1. 醋酸泼尼松龙红外图谱(IR1)

  2. 醋酸泼尼松龙红外图谱(IR2)

  3. 醋酸泼尼松龙质谱(MS)

  4. 醋酸泼尼松龙核磁图(13CNMR)

  5. 醋酸泼尼松龙核磁图(1HNMR)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TU4152500
CHEMICAL NAME :
Pregna-1,4-diene-3,20-dione, 11-beta,17,21-trihydroxy-, 21-acetate
CAS REGISTRY NUMBER :
52-21-1
BEILSTEIN REFERENCE NO. :
3111798
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C23-H30-O6
MOLECULAR WEIGHT :
402.53
WISWESSER LINE NOTATION :
L E5 B666 OV AHTTT&J A1 CQ E1 FV1OV1 FQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>240 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,713,1982
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
3500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: 6,713,1982 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1800 mg/kg
SEX/DURATION :
female 2-19 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Fertility - abortion
REFERENCE :
FESTAS Fertility and Sterility. (American Fertility Soc., 608 13th Ave. S, Birmingham, AL 35282) V.1- 1950- Volume(issue)/page/year: 22,735,1971
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
96 mg/kg
SEX/DURATION :
female 11 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
SEIJBO Senten Ijo. Congenital Anomalies. (Nippon Senten Ijo Gakkai, c/o Kinki Daigaku Igakubu Kaibagaku Kyoshitsu, 380 Nishiyama, Sayama-cho, Mirami-Kawachi-gun, Osaka-fu, Japan) V.1-26, 1960-86. For publisher information, see CGANE7. Volume(issue)/page/year: 13,245,1973
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
DOSE :
96 mg/kg
SEX/DURATION :
female 11-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
REFERENCE :
SEIJBO Senten Ijo. Congenital Anomalies. (Nippon Senten Ijo Gakkai, c/o Kinki Daigaku Igakubu Kaibagaku Kyoshitsu, 380 Nishiyama, Sayama-cho, Mirami-Kawachi-gun, Osaka-fu, Japan) V.1-26, 1960-86. For publisher information, see CGANE7. Volume(issue)/page/year: 13,245,1973 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X1855 No. of Facilities: 8 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 138 (estimated) No. of Female Employees: 130 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3752 No. of Facilities: 30 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 726 (estimated) No. of Female Employees: 429 (estimated)
毒理学数据:

1、急性毒性:大鼠皮下LD50:>240mg/kg;小鼠皮下LD50:3500mg/kg

MSDS 展开↓


Section 1. Chemical Product and Company Identification
    Prednisolone acetate        Catalog    
    YY1423, P1219, PR100
    Common Name/
    Number(s).
    Trade Name
    CAS#        52-21-1    
    Manufacturer
    RTECS        TU4152500    
    SPECTRUM CHEMICAL MFG. CORP.
    TSCA        TSCA 8(b) inventory:    
    Prednisolone acetate
    Commercial Name(s)        Prednisolone 21-Acetate; Cormalone; Cortpred; Meticortelone    
    CI#        Not available.    
    acetate; Nisolone; Prediacortine; Perdicort
    (11beta)-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione acetate
    Synonym
    IN CASE OF EMERGENCY
    Chemical Name
    (11.beta.)-
    Chemical Family        Not available.        CALL (310) 516-8000    
    Chemical Formula        C21H26O5    
    SPECTRUM CHEMICAL MFG. CORP.

Section 2.Composition and Information on Ingredients
    Exposure Limits
    TWA (mg/m3)        STEL (mg/m3) CEIL (mg/m3)    
    Name        CAS #        % by Weight    
    1) Prednisolone acetate        52-21-1        100    
    Not applicable.
    Toxicological Data
    on Ingredients

Section 3. Hazards Identification
    Potential Acute Health Effects Slightly hazardous in case of skin contact (irritant), of eye contact (irritant), of ingestion, of inhalation.
    CARCINOGENIC EFFECTS: Not available.
    Potential Chronic Health
    Effects        MUTAGENIC EFFECTS: Not available.    
    TERATOGENIC EFFECTS: Not available.
    DEVELOPMENTAL TOXICITY: Classified Reproductive system/toxin/female, Reproductive system/toxin/male
    [POSSIBLE].
    Repeated or prolonged exposure is not known to aggravate medical condition.
    Prednisolone acetate

Section 4. First Aid Measures
    Eye Contact        Check for and remove any contact lenses. In case of contact, immediately flush eyes with plenty of water for at    
    least 15 minutes. Get medical attention if irritation occurs.
    Skin Contact        Wash with soap and water. Cover the irritated skin with an emollient. Get medical attention if irritation develops.    
    Serious Skin Contact        Not available.    
    Inhalation        If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get    
    medical attention.
    Serious Inhalation        Not available.    
    Ingestion        Do NOT induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an    
    unconscious person. If large quantities of this material are swallowed, call a physician immediately. Loosen tight
    clothing such as a collar, tie, belt or waistband.
    Serious Ingestion        Not available.    

Section 5. Fire and Explosion Data
    Flammability of the Product May be combustible at high temperature.
    Auto-Ignition Temperature Not available.
    Flash Points        Not available.    
    Flammable Limits        Not available.    
    Products of Combustion        These products are carbon oxides (CO, CO2).    
    Fire Hazards in Presence of Slightly flammable to flammable in presence of heat.
    Various Substances
    Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
    Risks of explosion of the product in presence of static discharge: Not available.
    of Various Substances
    SMALL FIRE: Use DRY chemical powder.
    Fire Fighting Media
    and Instructions        LARGE FIRE: Use water spray, fog or foam. Do not use water jet.    
    Not available.
    Special Remarks on
    Fire Hazards
    Special Remarks on Explosion Not available.
    Hazards

Section 6. Accidental Release Measures
    Small Spill        Use appropriate tools to put the spilled solid in a convenient waste disposal container. Finish cleaning by    
    spreading water on the contaminated surface and dispose of according to local and regional authority
    requirements.
    Large Spill        Use a shovel to put the material into a convenient waste disposal container. Finish cleaning by spreading water    
    on the contaminated surface and allow to evacuate through the sanitary system.
    Prednisolone acetate

Section 7. Handling and Storage
    Precautions        Keep away from heat. Keep away from sources of ignition. Ground all equipment containing material. Do not    
    breathe dust.
    Storage        Keep container tightly closed. Keep container in a cool, well-ventilated area.    

Section 8. Exposure Controls/Personal Protection
    Engineering Controls        Use process enclosures, local exhaust ventilation, or other engineering controls to keep airborne levels below    
    recommended exposure limits. If user operations generate dust, fume or mist, use ventilation to keep exposure to
    airborne contaminants below the exposure limit.
    Personal Protection
    Safety glasses. Lab coat. Dust respirator. Be sure to use an approved/certified respirator or equivalent. Gloves.
    Personal Protection in Case of Splash goggles. Full suit. Dust respirator. Boots. Gloves. A self contained breathing apparatus should be used
    a Large Spill        to avoid inhalation of the product. Suggested protective clothing might not be sufficient; consult a specialist    
    BEFORE handling this product.
    Exposure Limits        Not available.    

Section 9. Physical and Chemical Properties
    Physical state and appearance Solid. (Solid crystalline powder.)        Odor        Odorless.    
    Taste        Not available.    
    Molecular Weight        402.49 g/mole    
    Color        White.    
    pH (1% soln/water)        Not available.    
    Boiling Point        Not available.    
    Melting Point        Decomposes. (237°C or 458.6°F)    
    Critical Temperature        Not available.    
    Not available.
    Specific Gravity
    Vapor Pressure        Not applicable.    
    Vapor Density        Not available.    
    Volatility        Not available.    
    Odor Threshold        Not available.    
    Not available.
    Water/Oil Dist. Coeff.
    Ionicity (in Water)        Not available.    
    See solubility in water, methanol, acetone.
    Dispersion Properties
    Solubility        Soluble in methanol, acetone.    

Section 10. Stability and Reactivity Data
    Stability        The product is stable.    
    Not available.
    Instability Temperature
    Conditions of Instability        Not available.    
    Incompatibility with various        Not available.    
    substances
    Corrosivity        Non-corrosive in presence of glass.    
    Prednisolone acetate
    Special Remarks on        Not available.    
    Reactivity
    Special Remarks on        Not available.    
    Corrosivity
    Polymerization        No.    

Section 11. Toxicological Information
    Routes of Entry        Inhalation. Ingestion.    
    Toxicity to Animals        LD50: Not available.    
    LC50: Not available.
    Chronic Effects on Humans Not available.
    Other Toxic Effects on        Slightly hazardous in case of skin contact (irritant), of ingestion, of inhalation.    
    Humans
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on
    May cause adverse reproductive effects and birth defects (teratogenic).
    Chronic Effects on Humans
    Excreted in maternal milk in human.
    Special Remarks on other        Acute Potential Health Effects:    
    Toxic Effects on Humans        Skin: May cause skin irritation. It may be absorbed through the skin.    
    Eyes: Dust may cause eye irritation.
    Inhalation: Dust may cause respiratory tract irritation.
    Ingestion: May cause gastrointestinal tract irritation. May also affect behavior (toxic psychosis), metabolism
    (anorexia), and urinary system. This material is readily absorbed from the gastrointestinal tract. Ingestion of a
    massive single dose is unlikely to cause adverse effects.
    Chronic Potential Health Effects:
    Prolonged or repeated exposure by inhalation, ingestion, or skin contact may cause allergic reaction (possible
    hypersensitization).
    Other symptoms of chronic overdose effects may include, acne or other skin problems, weight loss or weight
    gain, hip or shoulder pain, fullness in face, fluid retention associated with sodium retention, potassium
    loss,swelling of feet or lower legs, excess or abnormal thirst, menstrual irregularities, nausea, vomiting, irregular
    heartbeat, muscle cramps, weakness, osteoporosis, increased susceptibility to infection, psychosis, and eye
    problems. May also affect urinary system (polyuria), liver, adrenal gland.

Section 12. Ecological Information
    Ecotoxicity        Not available.    
    BOD5 and COD        Not available.    
    Products of Biodegradation        Possibly hazardous short term degradation products are not likely. However, long term degradation products may    
    arise.
    The product itself and its products of degradation are not toxic.
    Toxicity of the Products
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation

Section 13. Disposal Considerations
    Waste Disposal        Waste must be disposed of in accordance with federal, state and local environmental    
    control regulations.
    Prednisolone acetate

Section 14. Transport Information
    DOT Classification        Not a DOT controlled material (United States).    
    Identification        Not applicable.    
    Not applicable.
    Special Provisions for
    Transport
    DOT (Pictograms)

Section 15. Other Regulatory Information and Pictograms
    TSCA 8(b) inventory: Prednisolone acetate
    Federal and State
    Regulations
    California        California prop. 65: This product contains the following ingredients for which the State of California has found    
    to cause cancer which would require a warning under the statute: No products were found.
    Proposition 65
    Warnings
    California prop. 65: This product contains the following ingredients for which the State of California has found
    to cause birth defects which would require a warning under the statute: No products were found.
    Other Regulations        EINECS: This product is on the European Inventory of Existing Commercial Chemical Substances (EINECS No.    
    200-134-1).
    Canada: Listed on Canadian Domestic Substance List (DSL).
    China: Not listed on National Inventory.
    Japan: Not listed on National Inventory (ENCS).
    Korea: Listed on National Inventory (KECI).
    Philippines: Mot listed on National Inventory (PICCS).
    Australia: Listed on AICS.
    WHMIS (Canada) CLASS D-2A: Material causing other toxic effects (VERY TOXIC).
    Other Classifications
    DSCL (EEC)
    R62- Possible risk of impaired fertility.        S36- Wear suitable protective clothing.    
    R63- Possible risk of harm to the
    unborn child.
    Health Hazard
    HMIS (U.S.A.)        1 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    1 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    E
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    Prednisolone acetate
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves.
    Lab coat.
    Dust respirator. Be sure to use an
    approved/certified respirator or
    equivalent. Wear appropriate respirator
    when ventilation is inadequate.


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:105.06

2、  摩尔体积(cm3/mol):312.5

3、  等张比容(90.2K):855.5

4、  表面张力(dyne/cm):56.1

5、  极化率(10-24cm3):41.65

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:6

4.可旋转化学键数量:4

5.互变异构体数量:6

6.拓扑分子极性表面积101

7.重原子数量:29

8.表面电荷:0

9.复杂度:827

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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