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| CAS No.: | 53-06-5 |
|---|---|
| Name: | CORTISONE |
| Molecular Structure: | |
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| Formula: | C21H28O5 |
| Molecular Weight: | 360.45 |
| Synonyms: | Cortisone(8CI);11-Dehydro-17-hydroxycorticosterone;17,21-Dihydroxypregn-4-ene-3,11,20-trione;17-Hydroxy-11-dehydrocorticosterone;17a,21-Dihydroxy-4-pregnene-3,11,20-trione;17a,21b-Dihydroxy-4-pregnene-3,11,20-trione;17a-Hydroxy-11-dehydrocorticosterone;Adrenalex;Reichstein's substance Fa;Wintersteiner'scompound F;D4-Pregnene-17a,21-diol-3,11,20-trione; |
| EINECS: | 200-162-4 |
| Density: | 1.286 g/cm3 |
| Melting Point: | 220-224 °C |
| Boiling Point: | 567.77 °C at 760 mmHg |
| Flash Point: | 311.226 °C |
| Solubility: | 229.9mg/L(25 oC) |
| Appearance: | Off-white crystalline powder |
| Hazard Symbols: | F,T,Xn |
| Risk Codes: | 11-23/24/25-39/23/24/25-63 |
| Safety: | 22-24/25 |
| PSA: | 91.67000 |
| LogP: | 1.98980 |
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History
Cortisone was first identified by the American chemist Edward Calvin Kendall while a researcher at the Mayo Clinic.He was awarded the 1950 Nobel Prize for Physiology or Medicine along with Philip S. Hench and Tadeus Reichstein for the discovery of adrenal cortex hormones, their structures, and functions. Cortisone was first produced commercially by Merck & Co.. On September 30, 1949, Percy Julian announced an improvement in the process of producing cortisone from bile acids. This eliminated the need to use osmium tetroxide (a rare and expensive chemical).
Specification
The Cortisone, with the CAS registry number 53-06-5, is also known as 17,21-Dihydroxypregn-4-ene-3,11,20-trione. It belongs to the product categories of Steroids; Biochemistry; Hydroxyketosteroids; Intermediates & Fine Chemicals; Pharmaceuticals; Intracellular Receptor. Its EINECS registry number is 200-162-4. This chemical's molecular formula is C21H28O5 and molecular weight is 360.44. What's more, its IUPAC name is called (8S,9S,10R,13S,14S,17R)-17-Hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione. It should be stored in a cool, dry and sealed place. Cortisone is used to treat a variety of ailments and can be administered intravenously, orally, intraarticularly, or transcutaneously. Cortisone suppresses the immune system, thus reducing inflammation and attendant pain and swelling at the site of the injury.
Physical properties about Cortisone are: (1)ACD/LogP: 1.433; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.23; (6)ACD/BCF (pH 7.4): 7.23; (7)ACD/KOC (pH 5.5): 143.42; (8)ACD/KOC (pH 7.4): 143.41; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 91.67 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 94.174 cm3; (15)Molar Volume: 280.309 cm3; (16)Polarizability: 37.333×10-24cm3; (17)Surface Tension: 56.78 dyne/cm; (18)Density: 1.286 g/cm3; (19)Flash Point: 311.226 °C ; (20) Enthalpy of Vaporization: 97.897 kJ/mol ; (21)Boiling Point: 567.77 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CO)[C@@]3(O)CC[C@H]2[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4C(=O)C[C@@]23C
(2) InChI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
(3) InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N