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17α-estradiol

17α-estradiol structural formula

Structural formula

Business number 0193
Molecular formula C18H24O2
Molecular weight 272.38
label

1,3,5(10)estratriene-3,17α-diol,

1,3,5(10)-Estratriene-3,17α-diol,

3,17α-Dihydroxy-1,3,5(10)-estratriene

Numbering system

CAS number:57-91-0

MDL number:MFCD00064144

EINECS number:200-354-8

RTECS number:KG3750000

BRN number:None

PubChem number:24894682

Physical property data

1. Character: Hemihydrate is Needle crystal(80%Ethanol).


2. Density ( g/mL,25/4℃) :1.04


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


4. Melting point ( ºC): 220~223


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


6. Boiling point ( ºC, 1.33Pa :Undetermined


7. Refractive Index: Undetermined


8. Flashpoint (ºC): Undetermined


9. Specific optical rotation (º): +53°56°(c=0.9, dioxane Ring)


10. Autoignition point or ignition temperature (ºC): Not OK


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


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


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


14. Critical temperature (ºC): Undetermined


15. Critical Pressure (KPa): Undetermined


16. Oil and water (octanol/Logarial value of the partition coefficient for water: undetermined


17. Explosion limit (%,V/V): Not OK


18. Lower explosion limit (%,V/V): Not OK


19. Solubility: soluble in ethanol , acetone and alkaline aqueous solution, 1gSoluble in greater than100mlBoiling benzene, slightly soluble in ether and chloroform, insoluble in water and dilute acid.


Toxicological data

1, Carcinogenicity: Guinea pig intramuscular TDLo: 3mg/kg
2, mutagenicity: DNA‘s EN-US>inhibitionTEST system: human cells not otherwise specified: 100mg/L

Ecological data

None

Molecular structure data

5. Molecular property data:


1. Molar refractive index: 79..50


2. Molar volume (m3/mol):232.6


3. isotonic specific volume (90.2K):615.4


4. Surface Tension (dyne/cm):48.9


5. Polarizability10-24cm3):31.51


Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 382

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 5

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

Punica granatum L. from the family Pomegranate(Punica granatum L.).

Purpose

Treatment of functional uterine bleeding, primary amenorrhea, menopausal syndrome, etc.

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