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Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:57-63-6

MDL number:MFCD00003690

EINECS number:200-342-2

RTECS number:RC8925000

BRN number:2419975

PubChem number:24894585

Physical property data

1. Properties: White to milky white crystalline powder. Odorless.

2. Density (g/mL, 25/4?): 1.1460

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 145-146? (hemihydrate). 182-184? (anhydrous)

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in ethanol??, propanol, ether, chloroform, dioxane, vegetable oil and sodium hydroxide solution are almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 86.26

2. Molar volume (m3/mol): 244.4

3. Isotonic specific volume (90.2K): 672.4

4. Surface tension (dyne/cm): 57.2

5. Polarizability (10-24cm3): 34.19

Compute chemical data

1. Reference value for calculating hydrophobic parameters (XlogP): 3.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond receptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: 9

6. Topological molecular polar surface area (TPSA): 40.5

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 505

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 5

12. Number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

Stored in inert gas.

Synthesis method

Obtained from the ethynylation of estrone (C18H22O2, [53-16-7]): Heat toluene isobutanol, potassium hydroxide and isobutanol under reflux and azeotropic dehydration for 8 hours, add tetrahydrofuran, and heat at 25-40°C Pour acetylene down to the required amount. Add estrone solution in tetrahydrofuran and continue to pass acetylene at 5-10°C for 12 hours. Use 30% sulfuric acid to adjust the slight acidity below 40°C, and recover tetrahydrofuran under reduced pressure. Remove the residual solution by steam distillation, cool, filter, wash with water until neutral, and dry at 80°C to obtain crude ethinyl estradiol. After recrystallization from ethanol and decolorization of activated carbon, the finished product is obtained. The yield is 85%.

Purpose

This product is an estrogen drug. It has the same effect as diethylstilbestrol, but is 20 times more potent. Used in combination with progestin-based contraceptives, it has a synergistic effect in inhibiting ovulation, can enhance contraceptive efficacy, and can reduce side effects such as breakthrough bleeding. In addition, it can also be used for menstrual disorders such as amenorrhea, oligomenorrhea, menopausal syndrome and uterine hypoplasia. For preparation of contraceptive pills.

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