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| CAS No.: | 2002-29-1 |
|---|---|
| Name: | Flumethasone 21-pivalate |
| Molecular Structure: | |
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|
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| Formula: | C27H36F2O6 |
| Molecular Weight: | 494.576 |
| Synonyms: | Pregna-1,4-diene-3,20-dione,6a,9-difluoro-11b,17,21-trihydroxy-16a-methyl-, 21-pivalate (7CI,8CI);Pivalic acid, 21-ester with 6a,9-difluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione (8CI);6a,9a-Difluoro-11b,17a,21-trihydroxy-16a-methyl-1,4-pregnadiene-3,20-dione21-pivalate;6a,9a-Difluoro-16a-methylprednisolone 21-pivalate;Flumetasone 21-pivalate;Flumetasone pivalate;Flumethasone pivalate;Locacorten;Locorten;Lorinden;Losalen;NSC 107680;Flumethsone? Pivalate; |
| EINECS: | 217-901-1 |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 600.3 °C at 760 mmHg |
| Flash Point: | 316.8 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 40 |
| Safety: | 22-36 |
| PSA: | 100.90000 |
| LogP: | 3.44070 |
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| Conditions | Yield |
|---|---|
| With Curvularia lunata In water at 30℃; for 72h; Yield given; |
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Specification
The Flumetasone pivalate, with the CAS registry number 2002-29-1, is also known as Flumethasone-21-pivalate. It belongs to the product categories of Organics; Steroids. Its EINECS registry number is 217-901-1. This chemical's molecular formula is C27H36F2O6 and molecular weight is 494.57. Its IUPAC name is called [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]2,2-dimethylpropanoate. This chemical's classification codes are Adrenal Cortex Hormones; Drug / Therapeutic Agent; Glucocorticoid; Glucocorticoids; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists.
Physical properties of Flumetasone pivalate: (1)ACD/LogP: 3.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.93; (4)ACD/LogD (pH 7.4): 3.93; (5)ACD/BCF (pH 5.5): 569.18; (6)ACD/BCF (pH 7.4): 569.16; (7)ACD/KOC (pH 5.5): 3264.44; (8)ACD/KOC (pH 7.4): 3264.31; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 123.81 cm3; (14)Molar Volume: 388.2 cm3; (15)Surface Tension: 48.5 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 316.8 °C; (18)Enthalpy of Vaporization: 102.52 kJ/mol; (19)Boiling Point: 600.3 °C at 760 mmHg; (20)Vapour Pressure: 6.51E-17 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is limited evidence of a carcinogenic effect. You should not breathe its dust. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)[C@@H](F)C[C@H]4[C@@H]2C[C@H]3C)C)C)C(C)(C)C
(2)InChI: InChI=1/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17+,19+,20+,24+,25+,26+,27+/m1/s1
(3)InChIKey: JWRMHDSINXPDHB-OJAGFMMFBX
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 5gm/kg (5000mg/kg) | Drugs in Japan Vol. 6, Pg. 705, 1982. | |
| rat | LD50 | oral | > 2gm/kg (2000mg/kg) | Drugs in Japan Vol. 6, Pg. 705, 1982. |