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CAS No.: | 66852-54-8 |
---|---|
Name: | Halobetasol propionate |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C25H31ClF2O5 |
Molecular Weight: | 484.968 |
Synonyms: | BMY30056;CGP 14458;Miracorten;Ulobetasol propionate;Ultravate; |
EINECS: | 686-247-0 |
Density: | 1.31 g/cm3 |
Melting Point: | -32°C |
Boiling Point: | 570.7 °C at 760 mmHg |
Flash Point: | 298.9 °C |
Appearance: | Distributed as 0.05% ointment. |
Hazard Symbols: | T |
Risk Codes: | R22; R23; R36/37/38 |
PSA: | 80.67000 |
LogP: | 4.05110 |
halobetasol propionate
Conditions | Yield |
---|---|
at 140℃; for 0.166667h; |
halobetasol propionate
Conditions | Yield |
---|---|
at 120℃; for 0.166667h; |
6α,9α-difluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione, 17-propionate 21-mesylate
A
halobetasol propionate
B
halobetasol
D
6α,9α-difluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione, 21-propionate
E
6α,9α-difluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione, 17-propionate
F
11β,17α,21-trihydroxy-6α,9α-difluoro-16β-methylpregna-1,4-diene-3,20-dione
Conditions | Yield |
---|---|
Stage #1: 6α,9α-difluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione, 17-propionate 21-mesylate With lithium chloride In ISOPROPYLAMIDE at 80℃; for 3h; Stage #2: With water In ISOPROPYLAMIDE at 20℃; for 1.83333h; |
halobetasol propionate
Conditions | Yield |
---|---|
With potassium carbonate In ethanol at 60℃; | 65% |
halobetasol propionate
Conditions | Yield |
---|---|
In diethyl ether; dichloromethane at 25℃; Heating / reflux; |
halobetasol propionate
Conditions | Yield |
---|---|
In ethyl acetate at 25℃; Heating / reflux; |
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The Halobetasol propionate, with the CAS registry number 66852-54-8, is also known as Ulobetasol propionate. This chemical's molecular formula is C25H31ClF2O5 and molecular weight is 484.96. Its IUPAC name is called [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,
9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate. This chemical can be used for ease of cortical hormone-sensitive skin inflammation and itching symptoms. Its classification codes Anti-inflammatory [topical]; Cardiovascular Agents; Drug / Therapeutic Agent; Vasoconstrictor agents. This chemical is used for ease of cortical hormone-sensitive skin inflammation and itching symptoms.
Physical properties of Halobetasol propionate: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.73; (4)ACD/LogD (pH 7.4): 3.73; (5)ACD/BCF (pH 5.5): 400.27; (6)ACD/BCF (pH 7.4): 400.27; (7)ACD/KOC (pH 5.5): 2537.27; (8)ACD/KOC (pH 7.4): 2537.26; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 117.84 cm3; (14)Molar Volume: 369.6 cm3; (15)Surface Tension: 47.4 dyne/cm; (16)Density: 1.31 g/cm3; (17)Flash Point: 298.9 °C; (18)Enthalpy of Vaporization: 98.31 kJ/mol; (19)Boiling Point: 570.7 °C at 760 mmHg; (20)Vapour Pressure: 2.12E-15 mmHg at 25°C.
Preparation: this chemical can be prepared by 6α, 9 - difluoro-11β, 17,21 - trihydroxy-16β-progesterone (steroid) -1,4 - diene -3,20 - dione -17 propionate (Ⅰ) and methanesulfonyl chloride. This reaction will need pyridine and DMF.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)[C@]3(OC(=O)CC)[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
(2)InChI: InChI=1/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
(3)InChIKey: BDSYKGHYMJNPAB-LICBFIPMBR
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | oral | > 15mL/kg (15mL/kg) | Medicamentos de Actualidad. Vol. 27, Pg. 304, 1991. |