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| CAS No.: | 1879-72-7 |
|---|---|
| Name: | dexamethasone 21-(3-phenylpropionate) |
| Molecular Structure: | |
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| Formula: | C31H37FO6 |
| Molecular Weight: | 524.6203 |
| Synonyms: | Dexamethasone 21-phenylpropionate;Dexamethasone 21-(3-phenylpropionate); |
| EINECS: | 217-534-7 |
| Density: | 1.28g/cm3 |
| Boiling Point: | 669.2°C at 760 mmHg |
| Flash Point: | 358.5°C |
| PSA: | 100.90000 |
| LogP: | 4.07940 |
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Specification
The Dexamethasone 21-phenylpropionate, with the CAS registry number 1879-72-7. Its EINECS number is 217-534-7. It belongs to the product categories of Pharmaceutical Intermediates. This chemical's molecular formula is C31H37FO6 and molecular weight is 524.61. What's more, its systematic name is 9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 3-phenylpropanoate.
Physical properties about Dexamethasone 21-phenylpropionate are: (1)ACD/LogP: 4.795; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.80; (4)ACD/LogD (pH 7.4): 4.80; (5)ACD/BCF (pH 5.5): 2597.51; (6)ACD/BCF (pH 7.4): 2597.44; (7)ACD/KOC (pH 5.5): 9676.89; (8)ACD/KOC (pH 7.4): 9676.63; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Index of Refraction: 1.596; (13)Molar Refractivity: 139.166 cm3; (14)Molar Volume: 408.5 cm3; (15)Surface Tension: 55.4900016784668 dyne/cm; (16)Density: 1.284 g/cm3; (17)Flash Point: 358.535 °C; (18)Enthalpy of Vaporization: 103.323 kJ/mol; (19)Boiling Point: 669.226 °C at 760 mmHg Vapour Pressure: 0 mmHg at 25°C;
You can still convert the following datas into molecular structure:
(1)SMILES:O=C(CCc1ccccc1)OCC(=O)C5(O)C(C)CC4C3CCC2=CC(=O)C=CC2(C)C3(F)C(O)CC45C;
(2)InChI:InChI=1S/C31H37FO6/c1-19-15-24-23-11-10-21-16-22(33)13-14-28(21,2)30(23,32)25(34)17-29(24,3)31(19,37)26(35)18-38-27(36)12-9-20-7-5-4-6-8-20/h4-8,13-14,16,19,23-25,34,37H,9-12,15,17-18H2,1-3H3;
(3)InChIKey:CTKMBLPPDDQOSU-UHFFFAOYSA-N;