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| CAS No.: | 24916-90-3 |
|---|---|
| Name: | 16-beta Methyl Epoxide |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C22H28O5 |
| Molecular Weight: | 372.461 |
| Synonyms: | 16α-Methyl Epoxide(8-DM);9b-Pregna-1,4-diene-3,20-dione,9,11b-epoxy-17,21-dihydroxy-16a-methyl- (7CI,8CI);Dexamethasone9,11-epoxide;(9β,11β,16α)-17,21-Dihydroxy-16-methyl-9,11-epoxypregna-1,4-dien-3,20-dion;AC1L3LOM;AC1Q5HK8;CID91242;AR-1C1025; |
| EINECS: | 246-529-2 |
| Density: | 1.324 g/cm3 |
| Melting Point: | 210-220 °C |
| Boiling Point: | 564.9 °C at 760 mmHg |
| Flash Point: | 198.103 °C |
| Appearance: | pale-yellow solid |
| PSA: | 87.13000 |
| LogP: | 1.96410 |
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- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol; dichloromethane at 0 - 5℃; | 93.3% |
- 2884-51-7
17α,21-dihydroxy-9β,11β-epoxy-16α-methylpregna-1,4-diene-3,20-dione 21-acetate
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
| Conditions | Yield |
|---|---|
| With sodium hydroxide In methanol at -10 - -5℃; for 2h; Reagent/catalyst; Temperature; | 84% |
| With water; sodium hydroxide In methanol; dichloromethane at -5 - 0℃; for 3h; |
- 78761-59-8
11α,17,21-trihydroxy-16α-methyl-pregna-1,4-diene-3,20-dione
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1: triethylamine / dichloromethane / -15 °C 2: phosphorus pentachloride / tetrahydrofuran / -85 °C 3: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water; N,N-dimethyl-formamide / 1 h / 20 °C 4: sodium hydroxide / dichloromethane; methanol / 0 - 5 °C View Scheme |
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: phosphorus pentachloride / tetrahydrofuran / -85 °C 2: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water; N,N-dimethyl-formamide / 1 h / 20 °C 3: sodium hydroxide / dichloromethane; methanol / 0 - 5 °C View Scheme |
- 89561-92-2
17α-hydroxy-16α-methyl-21-ethoxycarbonyloxypregna-1,4,9(11)-triene-3,20-dione
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: perchloric acid; 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione / water; N,N-dimethyl-formamide / 1 h / 20 °C 2: sodium hydroxide / dichloromethane; methanol / 0 - 5 °C View Scheme |
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
- 159264-49-0
9,11-epoxy-17α-hydroxy-16α-methyl-3-oxandrosta-1,4-diene-17β-carboxylic acid
| Conditions | Yield |
|---|---|
| With periodic acid In tetrahydrofuran; water at 0 - 5℃; for 2h; | 98.7% |
- 108-24-7
acetic anhydride
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
- 2884-51-7
17α,21-dihydroxy-9β,11β-epoxy-16α-methylpregna-1,4-diene-3,20-dione 21-acetate
| Conditions | Yield |
|---|---|
| With potassium acetate In ISOPROPYLAMIDE at 20℃; for 2h; | 98% |
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
- 83881-08-7
21-chloro-17α-hydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
| Conditions | Yield |
|---|---|
| With Vilsmeier reagent In tetrahydrofuran Reagent/catalyst; Solvent; Inert atmosphere; | 86% |
| Multi-step reaction with 2 steps 1: triethylamine; 4-(dimethylamino)pyridine / CH2Cl2 / 0 - 5 °C 2: CH2Cl2; methanol / 3.5 h / 40 - 42 °C View Scheme |
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
- 124-63-0
methanesulfonyl chloride
- 223776-47-4
17α,21-dihydroxy-9β,11β-epoxy-16α-methylpregna-1,4-diene-3,20-dione 21-methanesulfonate
| Conditions | Yield |
|---|---|
| With triethylamine In tetrahydrofuran for 4h; Ambient temperature; | 84% |
| With pyridine at -5 - 0℃; for 5h; |
- 24916-90-3
17α,21-dihydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
A
- 83881-08-7
21-chloro-17α-hydroxy-9β,11β-oxido-16α-methylpregna-1,4-diene-3,20-dione
B
- 223776-51-0
9β,11β-epoxy-17α-hydroxy-17β-(4-(R)-hydroxy-2,2-dioxido-1,2-oxathiolan-4-yl)-16α-methylandrosta-1,4-diene-3-one
| Conditions | Yield |
|---|---|
| With dmap; methanesulfonyl chloride In dichloromethane for 4h; Heating; | A 69% B 1.1% |
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Specification
The 9beta,11beta-Epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione with CAS registry number of 24916-90-3 is also known as (9b,11b,16a)-9,11-Epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione. The systematic name is (9β,11β,16α)-17,21-dihydroxy-16-methyl-9,11-epoxypregna-1,4-diene-3,20-dione. It belongs to product categories of Pharmaceutical Raw Materials; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. Its EINECS registry number is 246-529-2. In addition, the formula is C22H28O5 and the molecular weight is 372.45. This chemical is a pale-yellow solid and should be stored in sealed containers in dry and ventilated place and away from oxidizing agents and light. Besides, this chemical is used as intermediate of betamethasone.
Physical properties about 9beta,11beta-Epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione are: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 29; (6)ACD/BCF (pH 7.4): 29; (7)ACD/KOC (pH 5.5): 389; (8)ACD/KOC (pH 7.4): 389; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.616; (13)Molar Refractivity: 98.283 cm3; (14)Molar Volume: 281.203 cm3; (15)Surface Tension: 58.309 dyne/cm; (16)Density: 1.324 g/cm3; (17)Flash Point: 198.103 °C; (18)Enthalpy of Vaporization: 97.498 kJ/mol; (19)Boiling Point: 564.935 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 9beta,11beta-Epoxy-17,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione: it can be prepared by hecogenin through acetylation, elimination (dehydrogenation), reduction, open-loop, epoxidation, acetylation, ketal reaction, addition, bromination, substitution, oxidation, elimination, addition, cyclization and so on.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C
2. InChI: InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,
26H,4-5,8,10-11H2,1-3H3
3. InChIKey: GBDXNHBVYAMODG-UHFFFAOYSA-N