醋酸氟氢可的松

醋酸氟氢可的松 基本信息
CAS号 514-36-3 分子式 C23H31FO6
分子量 422.48700 精确质量  422.21000
PSA  100.90000 LogP  2.44450

基本信息 展开↓

CAS号:
514-36-3
3D弹球模型:
立即前往扯扯看
分子式:
C23H31FO6
分子量:
422.48700
中文名称:
醋酸氟氢可的松
英文名称:
fludrocortisone acetate
中文别名:
醋酸氟氢可的松;
醋酸腐氢可的松;
甲醇中氟氢可的松;
[2-[(9S)-9-Fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
英文别名:
fludrocortisone acetate;
Fludrocortisone Acetate;
Fludrocortisone acetate
精确分子量/精确质量:
422.21000
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:
MFCD00864160
EINECS:
208-180-4
PubChem:
24894899
InChI:
InChI=1/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

生产制备方法及用途展开↓

制备方法


肾上腺皮质激素及促肾上腺皮质激素药

合成制备方法


暂无

用途简介


用途


    肾上腺皮质激素及促肾上腺皮质激素药

物化性质展开↓

外观与性状:
结晶固体
密度:
1.3 g/cm3
熔点:
233-234°C
沸点:
575.1ºC at 760 mmHg
闪点:
301.6ºC
折射率:
1.563
存储条件/存储方法:

储存于阴凉、干燥、通风良好的库房。远离火种、热源。防止阳光直射。包装密封。应与酸类、食用化学品分开存放,切忌混储。储区应备有合适的材料收容泄漏物。

稳定性相关:

按规格使用和贮存,不会发生分解,避免与氧化物接触

其它信息:

1.       性状:未确定

2.       密度(g/ cm3,25/4):未确定

3.       相对蒸汽密度(g/cm3,空气=1):未确定

4.       熔点(ºC):233-234

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,8kPa):未确定

7.       折射率:未确定

8.       闪点(ºF):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

安全信息展开↓

海关代码:
2937229000
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R63
安全说明:
S22-S26-S36
RTECS号:
TU5050000
安全标志:
S22:不要吸入粉尘。
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xn: Harmful;

合成路线查看所有的合成路线

  • 67-66-3

    氯仿

  • +

  • 7664-39-3

    氢氟酸

  • +

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    21-乙酰氧基-9Β,11Β-环氧-17Alpha-羟基孕甾-4-烯-3,20-二酮

  • 514-36-3

    醋酸氟氢可的松

  • +

  • 96843-89-9

    96843-89-9

  • 113862-93-4

    21-Acetoxy-17α-hydroxy-11α-methansulfonyloxy-pregn-4-en-3,20-dion

  • 514-36-3

    醋酸氟氢可的松

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    21-乙酰氧基-9Α-溴-11Β,17Α-二羟基孕甾-4-烯-3,20-二酮

  • 514-36-3

    醋酸氟氢可的松

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TU5050000
CHEMICAL NAME :
Pregn-4-ene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-, 21-acetate
CAS REGISTRY NUMBER :
514-36-3
LAST UPDATED :
199710
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C23-H31-F-O6
MOLECULAR WEIGHT :
422.54
WISWESSER LINE NOTATION :
L E5 B666 OV MUTJ A1 BF CQ E1 FV1OV1 FQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 18,666,1987
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
240 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 18,666,1987
毒理学数据:

1、    急性毒性:大鼠经口LD50>1gm/kg,除致死剂量外无详细说明;

小鼠经腹腔LD50240mg/kg,除致死剂量外无详细说明;

生态数据:

该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓


Section 1. Chemical Product and Company Identification
    Fludrocortisone acetate        Catalog    
    FL117
    Common Name/
    Number(s).
    Trade Name
    CAS#        514-36-3    
    Manufacturer
    RTECS        TU5050000    
    SPECTRUM CHEMICAL MFG. CORP.
    TSCA        TSCA 8(b) inventory: No    
    products were found.
    Commercial Name(s)        Not available.    
    CI# Not available.
    Synonym        (11beta)-9-Fluorto-11,17,21-trihydroxypregn-4-ene-3,20dione acetate    
    IN CASE OF EMERGENCY
    Not available.
    Chemical Name
    Chemical Family        Not available.        CALL (310) 516-8000    
    C23H31FO6
    Chemical Formula
    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) Fludrocortisone acetate        514-36-3        100    
    Toxicological Data        Fludrocortisone acetate:    
    on Ingredients        ORAL (LD50):        Acute: 1001 mg/kg [Rat].    

Section 3. Hazards Identification
    Potential Acute Health Effects Hazardous in case of skin contact (irritant), of eye contact (irritant), of ingestion, of inhalation. Slightly hazardous
    in case of skin contact (permeator).
    Potential Chronic Health        CARCINOGENIC EFFECTS: Not available.    
    MUTAGENIC EFFECTS: Not available.
    Effects
    TERATOGENIC EFFECTS: Not available.
    DEVELOPMENTAL TOXICITY: Not available.
    Repeated or prolonged exposure is not known to aggravate medical condition.
    Fludrocortisone acetate

Section 4. First Aid Measures
    Eye Contact        Check for and remove any contact lenses. Do not use an eye ointment. Seek medical attention.    
    Skin Contact        After contact with skin, wash immediately with plenty of water. Gently and thoroughly wash the contaminated skin    
    with running water and non-abrasive soap. Be particularly careful to clean folds, crevices, creases and groin.
    Cover the irritated skin with an emollient. If irritation persists, seek medical attention. Wash contaminated
    clothing before reusing.
    Serious Skin Contact        Wash with a disinfectant soap and cover the contaminated skin with an anti-bacterial cream. Seek immediate    
    medical attention.
    Inhalation        Allow the victim to rest in a well ventilated area. Seek immediate medical attention.    
    Serious Inhalation        Not available.    
    Ingestion        Do not induce vomiting. Examine the lips and mouth to ascertain whether the tissues are damaged, a possible    
    indication that the toxic material was ingested; the absence of such signs, however, is not conclusive. Loosen
    tight clothing such as a collar, tie, belt or waistband. If the victim is not breathing, perform mouth-to-mouth
    resuscitation. Seek immediate medical attention.
    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), halogenated compounds.    
    Fire Hazards in Presence of Not available.
    Various Substances
    Explosion Hazards in Presence Risks of explosion of the product in presence of mechanical impact: Not available.
    of Various Substances        Risks of explosion of the product in presence of static discharge: Not available.    
    Fire Fighting Media        SMALL FIRE: Use DRY chemical powder.    
    and Instructions        LARGE FIRE: Use water spray, fog or foam. Do not use water jet.    
    Special Remarks on        Not available.    
    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.
    Fludrocortisone acetate

Section 7. Handling and Storage
    Precautions        Keep away from heat. Keep away from sources of ignition. Empty containers pose a fire risk, evaporate the    
    residue under a fume hood. Ground all equipment containing material. Do not ingest. Do not breathe dust.
    Wear suitable protective clothing In case of insufficient ventilation, wear suitable respiratory equipment If
    ingested, seek medical advice immediately and show the container or the label. Avoid contact with skin and eyes
    Storage        Keep container dry. Keep in a cool place. Ground all equipment containing material. Keep container tightly    
    closed. Keep in a cool, well-ventilated place. Combustible materials should be stored away from extreme heat
    and away from strong oxidizing agents.

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        Splash goggles. 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.        Odor        Not available.    
    Taste        Not available.    
    422.5 g/mole
    Molecular Weight
    Color        Not available.    
    pH (1% soln/water)        Not available.    
    Boiling Point        Decomposes.    
    Melting Point        233.5°C (452.3°F)    
    Critical Temperature        Not available.    
    Specific Gravity        Not available.    
    Not applicable.
    Vapor Pressure
    Vapor Density        Not available.    
    Volatility        Not available.    
    Odor Threshold        Not available.    
    Water/Oil Dist. Coeff.        Not available.    
    Not available.
    Ionicity (in Water)
    Dispersion Properties        Not available.    
    Not available.
    Solubility

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

Section 11. Toxicological Information
    Routes of Entry        Eye contact. Inhalation. Ingestion.    
    Toxicity to Animals        Acute oral toxicity (LD50): 1001 mg/kg [Rat].    
    Chronic Effects on Humans Not available.
    Other Toxic Effects on        Hazardous in case of skin contact (irritant), of ingestion, of inhalation.    
    Humans        Slightly hazardous in case of skin contact (permeator).    
    Special Remarks on        Not available.    
    Toxicity to Animals
    Special Remarks on        Not available.    
    Chronic Effects on Humans
    Special Remarks on other        Not available.    
    Toxic Effects on Humans

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.
    Toxicity of the Products        The products of degradation are more toxic.    
    of Biodegradation
    Special Remarks on the        Not available.    
    Products of Biodegradation

Section 13. Disposal Considerations
    Waste Disposal

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

Section 15. Other Regulatory Information and Pictograms
    No products were found.
    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        Not available..    
    WHMIS (Canada) Not controlled under WHMIS (Canada).
    Other Classifications
    DSCL (EEC)        R22- Harmful if swallowed.    
    R36/38- Irritating to eyes and skin.
    Health Hazard
    HMIS (U.S.A.)        2 National Fire Protection    
    1 Flammability
    1 Association (U.S.A.)
    Fire Hazard
    2 0 Reactivity
    Health
    Reactivity
    0
    Specific hazard
    Personal Protection
    E
    WHMIS (Canada)
    (Pictograms)
    DSCL (Europe)
    (Pictograms)
    TDG (Canada)
    (Pictograms)
    ADR (Europe)
    (Pictograms)
    Protective Equipment
    Gloves.
    Lab coat.
    Dust respirator. Be sure to use an
    approved/certified respirator or
    equivalent.
    Fludrocortisone acetate


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:105.30

2   摩尔体积m3/mol):323.9

3   等张比容90.2K):21375.3

4   表面张力3.0 dyne/cm):53.3

5   极化率0.5 10-24cm3):41.74

计算化学数据


1、   疏水参数计算参考值(XlogP):1.7

2、   氢键供体数量:2

3、   氢键受体数量:7

4、   可旋转化学键数量:4

5、   互变异构体数量:10

6、   拓扑分子极性表面积(TPSA):101

7、   重原子数量:30

8、   表面电荷:0

9、   复杂度:838

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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