炔雌醚

  • 基本信息
  • 制备方法及用途
  • 物化性质
  • 安全信息
  • 毒理性
  • MSDS
  • 结构与计算化学
  • 上游产品

炔雌醚 基本信息

中文名称:
炔雌醚 
中文别名:
炔雌醇环戊醚;
炔雌醚 
英文名称:
Quinestrol
英文别名:
quinestrol;
Quinestrol;
17α-Ethynylestradiol 3-Cyclopentyl Ether;
(8R,9S,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol 
CAS No.:
152-43-2
分 子 式:
C25H32O2
分 子 量:
364.53
精确分子量:
364.24000
PSA:
29.46000
MDL:
MFCD00079189
EINECS:
205-803-1
InChI:
InChI=1/C25H32O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,9,11,16,18,21-23,26H,4-8,10,12-15H2,2H3/t21-,22-,23+,24+,25+/m1/s1
危险品标志:
ToxicT
风险术语:
R46;R61;R20/21/22;
安全术语:
S53;S22;S36/37/39;S45;
分子结构式:
SDS:
查看

炔雌醚 制备方法及用途

制备方法

用作雌激素类药。

用途简介

用途

用作雌激素类药。

炔雌醚 物化性质

外观与性状:
晶体
密度:
1.15 g/cm3
熔点:
107 - 108ºC
沸点:
502.5ºC at 760 mmHg
闪点:
218.8ºC
折射率:
1.596
蒸汽压:
6.43E-11mmHg at 25°C

炔雌醚 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:
R46;R61;R20/21/22
安全说明:
S53-S22-S36/37/39-S45
RTECS号:
RC8948000
安全标志:
S22:不要吸入粉尘。
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)。
S53:避免暴露——使用前先阅读专门的说明。
:
危险标志:
T:Toxic;

炔雌醚 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
RC8948000
CHEMICAL NAME :
19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-(cyclopentyloxy)-
CAS REGISTRY NUMBER :
152-43-2
LAST UPDATED :
199603
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C25-H32-O2
MOLECULAR WEIGHT :
364.57
WISWESSER LINE NOTATION :
L E5 B666TTT&J E1 FQ F1UU1 OO- AL5TJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
80 ug/kg
SEX/DURATION :
female 2 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
REFERENCE :
INJFA3 International Journal of Fertility. (Allen Press, 1041 New Hampshire, St., Lawrence, KS 66044) V.1- 1955- Volume(issue)/page/year: 14,295,1969
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
24 ug/kg
SEX/DURATION :
lactating female 4 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - postpartum
REFERENCE :
INJFA3 International Journal of Fertility. (Allen Press, 1041 New Hampshire, St., Lawrence, KS 66044) V.1- 1955- Volume(issue)/page/year: 12,261,1967
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4 mg/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
REFERENCE :
IJEBA6 Indian Journal of Experimental Biology. (Publications & Information Directorate, CSIR, Hillside Rd., New Delhi 110 012, India) V.1- 1963- Volume(issue)/page/year: 9,132,1971
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
24 ug/kg
SEX/DURATION :
female 12 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Maternal Effects - uterus, cervix, vagina
REFERENCE :
INJFA3 International Journal of Fertility. (Allen Press, 1041 New Hampshire, St., Lawrence, KS 66044) V.1- 1955- Volume(issue)/page/year: 20,239,1975
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
60 ug/kg
SEX/DURATION :
female 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated)
REFERENCE :
JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 22,49,1970
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
12 ug/kg
SEX/DURATION :
female 12 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders
REFERENCE :
INJFA3 International Journal of Fertility. (Allen Press, 1041 New Hampshire, St., Lawrence, KS 66044) V.1- 1955- Volume(issue)/page/year: 20,239,1975
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
600 ug/kg
SEX/DURATION :
female 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
REFERENCE :
JRPFA4 Journal of Reproduction and Fertility. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1960- Volume(issue)/page/year: 22,49,1970
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
DOSE :
12 mg/kg
SEX/DURATION :
male 30 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - testes, epididymis, sperm duct Reproductive - Paternal Effects - prostate, seminal vesicle, Cowper's gland, accessory glands
REFERENCE :
STEDAM Steroids. (Holden-Day Inc., 4432 Telegraph Ave., Oakland, CA 94609) V.1- 1963- Volume(issue)/page/year: 10,687,1967

炔雌醚 MSDS

  Revision number: 5
  Quinestrol
  SAFETY DATA SHEET

Section 1. IDENTIFICATION
    Quinestrol
  Product name:
    

    5
  Revision number:

Section 2. HAZARDS IDENTIFICATION
  GHS classification
    Not classified
  PHYSICAL HAZARDS
  HEALTH HAZARDS
    Category 2
  Carcinogenicity
    Not classified
  ENVIRONMENTAL HAZARDS
  GHS label elements, including precautionary statements
  Pictograms or hazard symbols
    Warning
  Signal word
    Suspected of causing cancer
  Hazard statements
  Precautionary statements:
    Obtain special instructions before use.
  [Prevention]
    Do not handle until all safety precautions have been read and understood.
    Use personal protective equipment as required.
    IF exposed or concerned: Get medical advice/attention.
  [Response]
    Store locked up.
  [Storage]
    Dispose of contents/container through a waste management company authorized by
  [Disposal]
    the local government.

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
    Substance
  Substance/mixture:
    Quinestrol
  Components:
    >97.0%(LC)(T)
  Percent:
    152-43-2
  CAS Number:
    17α-Ethynylestradiol 3-Cyclopentyl Ether
  Synonyms:
    C25H32O2
  Chemical Formula:

Section 4. FIRST AID MEASURES
    Remove victim to fresh air and keep at rest in a position comfortable for breathing.
  Inhalation:
    Get medical advice/attention.
    Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
  Skin contact:
    soap and water. Get medical advice/attention.
  Quinestrol

Section 4. FIRST AID MEASURES
    Rinse cautiously with water for several minutes. Remove contact lenses, if present
  Eye contact:
    and easy to do. Get medical advice/attention.
    Get medical advice/attention.Rinse mouth.
  Ingestion:
    A rescuer should wear personal protective equipment, such as rubber gloves and air-
  Protection of first-aiders:
    tight goggles.

Section 5. FIRE-FIGHTING MEASURES
    Dry chemical, foam, water spray, carbon dioxide.
  Suitable extinguishing
  media:
  Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
    method according to the surrounding situation is used. Uninvolved persons should
    evacuate to a safe place. In case of fire in the surroundings: Remove movable
    containers if safe to do so.
    When extinguishing fire, be sure to wear personal protective equipment.
  Special protective
  equipment for firefighters:

Section 6. ACCIDENTAL RELEASE MEASURES
    Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep
  Personal precautions,
  protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
  emergency procedures: be controlled around the leakage area by roping off, etc.
  Environmental precautions: Prevent product from entering drains.
  Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
  containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
  up: appropriate laws and regulations.

Section 7. HANDLING AND STORAGE
  Precautions for safe handling
    Handling is performed in a well ventilated place. Wear suitable protective equipment.
  Technical measures:
    Prevent dispersion of dust. Wash hands and face thoroughly after handling.
    Use a closed system if possible. Use a local exhaust if dust or aerosol will be
    generated.
  Advice on safe handling: Avoid all contact!
  Conditions for safe storage, including any
  incompatibilities
    Keep container tightly closed. Store in a cool and dark place.
  Storage conditions:
    Store locked up.
    Store away from incompatible materials such as oxidizing agents.
    Comply with laws.
  Packaging material:

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
    Install a closed system or local exhaust. Also install safety shower and eye bath.
  Engineering controls:
  Personal protective equipment
  Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
    etc. Use respirators approved under appropriate government standards and follow
    local and national regulations.
    Impervious gloves.
  Hand protection:
    Safety goggles. A face-shield, if the situation requires.
  Eye protection:
  Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    Solid
  Physical state (20°C):
    Crystal- Powder
  Form:
    White - Almost white
  Colour:
    No data available
  Odour:
  pH: No data available
  Melting point/freezing point:110°C
  Quinestrol

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
    No data available
  Boiling point/range:
    No data available
  Flash point:
  Flammability or explosive
  limits:
    No data available
  Lower:
    No data available
  Upper:
    No data available
  Relative density:
  Solubility(ies):
    No data available
  [Water]
  [Other solvents]
    Dioxane
  Soluble:

Section 10. STABILITY AND REACTIVITY
    Stable under proper conditions.
  Chemical stability:
  Possibility of hazardous No special reactivity has been reported.
  reactions:
  Incompatible materials: Oxidizing agents
  Hazardous decomposition Carbon monoxide, Carbon dioxide
  products:

Section 11. TOXICOLOGICAL INFORMATION
    No data available
  Acute Toxicity:
  Skin corrosion/irritation: No data available
    No data available
  Serious eye
  damage/irritation:
    No data available
  Germ cell mutagenicity:
  Carcinogenicity:
    No data available
  IARC =
    No data available
  NTP =
    No data available
  Reproductive toxicity:
    RC8948000
  RTECS Number:

Section 12. ECOLOGICAL INFORMATION
  Ecotoxicity:
    No data available
  Fish:
    No data available
  Crustacea:
    No data available
  Algae:
  Persistence / degradability: No data available
    No data available
  Bioaccumulative
  potential(BCF):
  Mobility in soil
    No data available
  Log Pow:
    No data available
  Soil adsorption (Koc):
    No data available
  Henry's Law
  constant(PaM3/mol):

Section 13. DISPOSAL CONSIDERATIONS
    Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
    with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
    Observe all federal, state and local regulations when disposing of the substance.

Section 14. TRANSPORT INFORMATION
    Does not correspond to the classification standard of the United Nations
  Hazards Class:
    Not listed
  UN-No:
  Quinestrol

Section 15. REGULATORY INFORMATION
  Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
  and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
    loading and unloading were prescribed.


SECTION 16 - ADDITIONAL INFORMATION
N/A

炔雌醚 分子结构与计算化学数据

分子结构数据

1、  摩尔折射率:107.56

2、  摩尔体积(cm3/mol):315.9

3、  等张比容(90.2K):844.6

4、  表面张力(dyne/cm):51.0

5、  极化率(10-24cm3):42.64

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:3

5.互变异构体数量:无

6.拓扑分子极性表面积29.5

7.重原子数量:27

8.表面电荷:0

9.复杂度:613

10.同位素原子数量:0

11.确定原子立构中心数量:5

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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