979-32-8

• 常用中文名：戊酸雌二醇
• 常用英文名：Estradiol valerate
• CAS号：979-32-8
• 分子式：C₂₃H₃₂O₃
• 分子量：356.498
• 相关类别： 原料药 激素及调节内分泌功能类药 雌激素及孕激素类药
• 发布时间：2018-10-04 19:57:22
• 更新时间：2024-01-02 21:05:29
• Estradiol valerianate (β-estradiol 17-valerate) 是合成的雌性激素,可与其它甾类激素联用。

名称

• 中文名: 戊酸雌二醇
• 英文名: Estradiol 17-Valerate
• 中文别名: 17-戊酸-17-BETA-雌二酯; 3-羟基雌甾-1,3,5(10)-三烯-17b-醇 17-戊酸酯; 3,5(10)-三烯-17B-醇 17-戊酸酯; 17-戊酸-Beta-雌二醇酯; 17-戊酸-β-雌二醇酯
• 英文别名: Estradiol valerate; (8R,9S,13S,14S,17S)-3-Hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ylpentanoat; Estradiol, 17-valerate; Climaval; Estradiol 17β-valerate; (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl pentanoate; DELESTROGEN; (17β)-3-hydroxyestra-1(10),2,4-trien-17-yl pentanoate; EINECS 213-559-2; Pentanoic acid, (17β)-3-hydroxyestra-1(10),2,4-trien-17-yl ester; 17-β-ESTRADIOL 17-VALERATE; Progynon-depot; pentanoate de (8R,9S,13S,14S,17S)-3-hydroxy-13-méthyl-7,8,9,11,12,13,14,15,16,17-décahydro-6H-cyclopenta[a]phénanthrén-17-yle; (8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-yl pentanoate; (17β)-3-Hydroxyestra-1(10),2,4-trien-17-yl valerate; MFCD00056541; (17b)-3-Hydroxyestra-1(10),2,4-trien-17-yl Pentanoate; Progynova; β-Estradiol 17-valerate

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 486.2±45.0 °C at 760 mmHg
• 熔点: 144°C
• 分子式: C₂₃H₃₂O₃
• 分子量: 356.498
• 闪点: 191.1±21.5 °C
• 精确质量: 356.235138
• PSA: 46.53000
• LogP: 6.62
• 外观性状: 固体;White to Almost white powder to crystal
• 蒸汽压: 0.0±1.3 mmHg at 25°C
• 折射率: 1.568
• 储存条件: 室温
• 水溶解性: 水溶性：不溶；水溶解度：3.6 mg/l 27 °C；易溶于：乙醇,乙醚,二噁烷；可溶于：甲醇,氯仿
• 分子结构:

  1、摩尔折射率：102.64

  2、摩尔体积（cm³/mol）：313.9

  3、等张比容（90.2K）：823.4

  4、表面张力（dyne/cm）：47.3

  5、介电常数：无可用的

  6、极化率：40.69

  7、单一同位素质量：356.235145 Da

  8、标称质量：356 Da

  9、平均质量：356.4984 Da

• 计算化学:

  1、疏水参数计算参考值（XlogP）：6

  2、氢键供体数量：1

  3、氢键受体数量：3

  4、可旋转化学键数量：5

  5、互变异构体数量：9

  6、拓扑分子极性表面积（TPSA）：46.5

  7、重原子数量：26

  8、表面电荷：0

  9、复杂度：518

  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

生物活性

• 描述: Estradiol valerianate (β-estradiol 17-valerate) 是合成的雌性激素,可与其它甾类激素联用。
• 相关类别:
  信号通路 >> 其他 >> 雌激素受体/ERR
  研究领域 >> 内分泌
• 靶点:

  Estrogen Receptor/ERR

• 体外研究: β-雌二醇17-戊酸(EV)是一种合成的雌激素,广泛用于激素替代疗法药物中的其他类固醇激素,并在天然水中检测。 EV是雄性和雌性鱼类中的生殖毒物和雌激素化学物质[1]。
• 参考文献:

  [1]. Lei, B., et al., beta-estradiol 17-valerate affects embryonic development and sexual differentiation in Japanese medaka (Oryzias latipes). Aquat Toxicol, 2013. 134-135: p. 128-34.

MSDS

β-Estradiol 17-Valerate SAFETY DATA SHEET Section1. IDENTIFICATION Product name:β-Estradiol 17-Valerate Section2. HAZARDS IDENTIFICATION GHS classification PHYSICAL HAZARDSNot classified HEALTH HAZARDS CarcinogenicityCategory 2 Reproductive toxicityCategory 1B ENVIRONMENTAL HAZARDSNot classified GHS label elements, including precautionary statements Pictograms or hazard symbols Signal wordDanger Hazard statementsSuspected of causing cancer May damage fertility or the unborn child Precautionary statements: [Prevention]Obtain special instructions before use. Do not handle until all safety precautions have been read and understood. Use personal protective equipment as required. [Response]IF exposed or concerned: Get medical advice/attention. [Storage]Store locked up. [Disposal]Dispose of contents/container through a waste management company authorized by the local government. Section3. COMPOSITION/INFORMATION ON INGREDIENTS Substance Substance/mixture: Components:β-Estradiol 17-Valerate Percent:>98.0%(GC) CAS Number:979-32-8 Chemical Formula:C23H32O3 Section4. 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. β-Estradiol 17-Valerate Section4. 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: Protection of first-aiders:A rescuer should wear personal protective equipment, such as rubber gloves and air- tight goggles. Section5. 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: Section6. ACCIDENTAL RELEASE MEASURES Personal precautions,Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep 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. Section7. HANDLING AND STORAGE Precautions for safe handling Technical measures:Handling is performed in a well ventilated place. Wear suitable protective equipment. 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. Packaging material:Comply with laws. Section8. EXPOSURE CONTROLS / PERSONAL PROTECTION Engineering controls:Install a closed system or local exhaust. Also install safety shower and eye bath. 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. Hand protection:Impervious gloves. Eye protection:Safety goggles. A face-shield, if the situation requires. Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires. Section9. PHYSICAL AND CHEMICAL PROPERTIES Physical state (20°C):Solid Form:Crystal- Powder Colour:White - Very pale yellow Odour:Odorless pH: No data available Melting point/freezing point:148°C β-Estradiol 17-Valerate Section9. PHYSICAL AND CHEMICAL PROPERTIES No data available Boiling point/range: Flash point:No data available Flammability or explosive limits: No data available Lower: Upper:No data available No data available Relative density: Solubility(ies): Insoluble (3.6mg/L, 27°C) [Water] [Other solvents] Ether, Ethanol, Dioxane Very soluble: Soluble:Methanol, Chloroform Section10. STABILITY AND REACTIVITY Chemical stability:Stable under proper conditions. Possibility of hazardous No special reactivity has been reported. reactions: Incompatible materials: Oxidizing agents Hazardous decomposition Carbon monoxide, Carbon dioxide products: Section11. TOXICOLOGICAL INFORMATION Acute Toxicity:No data available Skin corrosion/irritation: No data available Serious eyeNo data available damage/irritation: Germ cell mutagenicity: No data available scu-mus TDLo:400 ug/kg/1W-I Carcinogenicity: scu-rat TDLo:104 mg/kg/2Y-I IARC =No data available NTP =No data available Reproductive toxicity:No data available RTECS Number:KG5793000 Section12. ECOLOGICAL INFORMATION Ecotoxicity: No data available Fish: Crustacea:No data available No data available Algae: Persistence / degradability: No data available No data available Bioaccumulative potential(BCF): Mobility in soil Log Pow:No data available No data available Soil adsorption (Koc): Henry's LawNo data available constant(PaM3/mol): Section13. 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. Section14. TRANSPORT INFORMATION Hazards Class:Does not correspond to the classification standard of the United Nations Not listed UN-No: β-Estradiol 17-Valerate Section15. 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

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : KG5793000 CHEMICAL NAME : Estradiol, 17-valerate CAS REGISTRY NUMBER : 979-32-8 LAST UPDATED : 199509 DATA ITEMS CITED : 13 MOLECULAR FORMULA : C23-H32-O3 MOLECULAR WEIGHT : 356.55 WISWESSER LINE NOTATION : L E5 B666TTT&J E1 FOV5 OQ HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 336 mg/kg/28D-C TOXIC EFFECTS : Liver - changes in liver weight Endocrine - changes in pituitary weight Nutritional and Gross Metabolic - weight loss or decreased weight gain REFERENCE : PHTOEH Pharmacology and Toxicology (Copenhagen). (Munksgaard International Pub., POB 2148, DK-1016 Copenhagen K, Denmark) V.60- 1987- Volume(issue)/page/year: 65,217,1989 ** TUMORIGENIC DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 104 mg/kg/2Y-I TOXIC EFFECTS : Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors REFERENCE : CRNGDP Carcinogenesis (London). (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1980- Volume(issue)/page/year: 5,1003,1984 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 400 ug/kg/W-I TOXIC EFFECTS : Tumorigenic - Carcinogenic by RTECS criteria Skin and Appendages - tumors REFERENCE : AVBIB9 Advances in the Biosciences. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1967- Volume(issue)/page/year: 22/23,359,1979 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 10 mg/kg SEX/DURATION : female 1 day(s) pre-mating TOXIC EFFECTS : Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Maternal Effects - menstrual cycle changes or disorders REFERENCE : BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 31,587,1984 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intramuscular DOSE : 1 mg/kg SEX/DURATION : female 12-19 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system REFERENCE : PTLGAX Pathology. (Royal College of Pathologists of Australia, 82 Windmill St., Sydney, NSW, Australia) V.1- 1969- Volume(issue)/page/year: 5,183,1973 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 2 mg/kg SEX/DURATION : female 1 day(s) pre-mating TOXIC EFFECTS : Reproductive - Maternal Effects - menstrual cycle changes or disorders Reproductive - Fertility - other measures of fertility REFERENCE : BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 30,556,1984 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intracerebral DOSE : 3200 ug/kg SEX/DURATION : female 1 day(s) pre-mating TOXIC EFFECTS : Reproductive - Maternal Effects - ovaries, fallopian tubes REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 25,351,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intracerebral DOSE : 3200 ug/kg SEX/DURATION : female 1 day(s) pre-mating TOXIC EFFECTS : Reproductive - Paternal Effects - spermatogenesis (incl. genetic material, sperm morphology, motility, and count) REFERENCE : TJADAB Teratology, The International Journal of Abnormal Development. (Alan R. Liss, Inc., 41 E. 11th St., New York, NY 10003) V.1- 1968- Volume(issue)/page/year: 25,351,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 67 ug/kg SEX/DURATION : female 15-18 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetal death REFERENCE : BEMTAM Berliner und Muenchener Tieraerztliche Wochenschrift. (Verlag Paul Parey, Lindenstr. 44-47, D-1000 Berlin 61, Fed. Rep. Ger.) V.54- 1938- Volume(issue)/page/year: 88,385,1975 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 50 ug/kg SEX/DURATION : female 3 day(s) pre-mating TOXIC EFFECTS : Reproductive - Maternal Effects - menstrual cycle changes or disorders REFERENCE : BEMTAM Berliner und Muenchener Tieraerztliche Wochenschrift. (Verlag Paul Parey, Lindenstr. 44-47, D-1000 Berlin 61, Fed. Rep. Ger.) V.54- 1938- Volume(issue)/page/year: 88,385,1975 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intramuscular DOSE : 100 ug/kg SEX/DURATION : female 9-10 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) 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: 80,133,1987 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Intramuscular DOSE : 167 ug/kg SEX/DURATION : female 9-10 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) REFERENCE : BIREBV Biology of Reproduction. (Soc. for the Study of Reproduction, 309 W. Clark St., Champaign, IL 61820) V.1- 1969- Volume(issue)/page/year: 44,1063,1991 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X6242 No. of Facilities: 39 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 911 (estimated) No. of Female Employees: 492 (estimated)

安全

• 符号: GHS08
• 信号词: Danger
• 危害声明: H360
• 警示性声明: P201-P280-P308 + P313
• 个人防护装备: Eyeshields;full-face particle respirator type N100 (US);Gloves;respirator cartridge type N100 (US);type P1 (EN143) respirator filter;type P3 (EN 143) respirator cartridges
• 危害码 (欧洲): T:Toxic
• 风险声明 (欧洲): R60;R61
• 安全声明 (欧洲): S53-S45
• 危险品运输编码: 2811.0
• WGK德国: 3
• RTECS号: KG5793000

合成路线

63042-28-4 ~73% 979-32-8

文献：LUPIN LIMITED; Sasane, Sachin Arun; Ahire, Vijay Ashok; Vyas, Rajesh; Bhise, Nandu Baban; Singh, Girij Pal Patent: US2013/225845 A1, 2013 ; Location in patent: Paragraph 0056-0059 ;

63042-21-7 ~% 979-32-8

文献：Chemical and Pharmaceutical Bulletin, , vol. 11, # 4 p. 510 - 514

50-28-2 ~% 979-32-8

文献：Annales Pharmaceutiques Francaises, , vol. 16, p. 757,760, 762

638-29-9 ~% 979-32-8

文献：DE702574 , ; DRP/DRBP Org.Chem.

50-28-2 109-52-4 ~% 979-32-8

文献：Yakugaku Zasshi, , vol. 76, p. 847 Chem.Abstr., , p. 1237

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