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Cas Database |
| Name |
Androst-5-en-3-ol-7,17-dione acetate |
EINECS | 683-490-4 |
| CAS No. | 1449-61-2 | Density | 1.18 g/cm3 |
| PSA | 60.44000 | LogP | 3.62900 |
| Solubility | N/A | Melting Point |
184.5-187.5 °C |
| Formula | C21H28O4 | Boiling Point | 479.638 °C at 760 mmHg |
| Molecular Weight | 344.451 | Flash Point | 209.21 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Androst-5-ene-7,17-dione,3b-hydroxy-, acetate (6CI,7CI,8CI);3b-Acetoxy-5-androsten-7,17-dione;3b-Acetoxyandrost-5-ene-7,17-dione;3b-O-Acetyl-7-oxodehydroepiandrosterone;5-Androsten-3b-ol-7,17-dione acetate;7-Keto Naturalean;7-Oxodehydroepiandrosterone acetate;NSC 134911; |
Article Data | 50 |
Androst-5-en-3-ol-7,17-dione acetate Synthetic route
- 566-19-8
5-androstene-3β-ol-7,17-dione
- 108-24-7
acetic anhydride
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid for 0.0333333h; microwave irradiation; | 96% |
| for 3h; Reflux; | 85% |
| Conditions | Yield |
|---|---|
| With N-hydroxyphthalimide; sodium dichromate; chromium(III) perchlorate In water; acetonitrile at 20℃; for 48h; Product distribution / selectivity; | 93% |
| With tert.-butylhydroperoxide; N-hydroxyphthalimide; cobalt(II) acetate In acetone at 20℃; for 5h; regioselective reaction; | 93.7% |
| Stage #1: prasterone acetate With tert.-butylhydroperoxide; 3 A molecular sieve In decane; ethyl acetate at 20℃; for 0.5h; Stage #2: With manganese triacetate In decane; ethyl acetate at 20℃; for 30h; | 91% |
- 853-23-6
prasterone acetate
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 39933-10-3
3β,5-dihydroxy-5α-androstane-6,17-dione 3-acetate
C
- 6585-68-8
3β-acetoxy-5β,6β-epoxyandrostan-17-one
| Conditions | Yield |
|---|---|
| With chromyl acetate In dichloromethane at -78℃; for 0.25h; | A 30 mg B 60 mg C 77% |
- 853-23-6
prasterone acetate
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 37976-94-6
7α-hydroxy-17-oxoandrost-5-ene-3β-yl acetate
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; manganese(IV) oxide In dichloromethane; water at -20℃; for 22h; Reflux; regioselective reaction; | A 75% B 13% |
- 853-23-6
prasterone acetate
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 929270-02-0
(3S,6aR,6bS,9aS,11aS,11bR)-9a,11b-dimethyl-9-oxohexadecahydrocyclopenta[1,2]phenanthro[8a,9-b]oxiren-3-yl acetate
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; chromium(VI) oxide In dichloromethane for 24h; Ambient temperature; | A 52% B 8% |
- 853-23-6
prasterone acetate
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 37976-94-6
7α-hydroxy-17-oxoandrost-5-ene-3β-yl acetate
C
- 6585-68-8
3β-acetoxy-5β,6β-epoxyandrostan-17-one
D
- 14545-93-8
5α,6α-epoxy-17-oxoandrostan-3β-yl acetate
| Conditions | Yield |
|---|---|
| With ferric picolinate complexes; dihydrogen peroxide In acetonitrile for 3h; Ambient temperature; | A 22% B 39.3% C 1.9% D 0.7% |
| With ferric picolinate complexes; dihydrogen peroxide In acetonitrile for 3h; Ambient temperature; | A 22% B 39.3% C 1.9% D 0.7% |
- 84412-82-8
3β-acetoxy-17-picolinylidene-androst-5-ene
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide In acetic anhydride; acetic acid at 90 - 95℃; for 1h; | 10.6% |
- 84412-82-8
3β-acetoxy-17-picolinylidene-androst-5-ene
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 83830-40-4
3β-acetoxy-17-picolinylidene-5-androstene-7-one
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide In water; acetic acid at 90 - 95℃; for 1h; | A 9.8% B 8.9% |
- 853-23-6
prasterone acetate
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 6585-68-8
3β-acetoxy-5β,6β-epoxyandrostan-17-one
C
- 14545-93-8
5α,6α-epoxy-17-oxoandrostan-3β-yl acetate
| Conditions | Yield |
|---|---|
| With Mn(OTf)2(dMMpdp); dihydrogen peroxide; trimethylpyruvic acid In water; ethyl acetate; acetonitrile at 20℃; for 1h; Reagent/catalyst; diastereoselective reaction; | A 8% B n/a C n/a |
| With Fe(OTf)2(dMMpdp); dihydrogen peroxide; trimethylpyruvic acid In water; ethyl acetate; acetonitrile at 20℃; for 1h; diastereoselective reaction; | A 2% B n/a C n/a |
- 853-23-6
prasterone acetate
A
- 1449-61-2
3-O-acetyl-7-oxo-dehydroepiandrosterone
B
- 98128-97-3
3β-acetoxy-5,20-dioxo-5,6-secoandrostan-6-oic acid
| Conditions | Yield |
|---|---|
| With chromium(VI) oxide; acetic acid |
Androst-5-en-3-ol-7,17-dione acetate Specification
The Androst-5-en-3-ol-7,17-dione acetate, with CAS registry number 1449-61-2, belongs to the following product category: Pharmaceutical Raw Materials. It has the systematic name of 7,17-dioxoandrost-5-en-3-yl acetate. And its IUPAC name is (10,13-dimethyl-7,17-dioxo-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate. And the chemical formula of this chemical is C21H28O4.
Physical properties of Androst-5-en-3-ol-7,17-dione acetate: (1)ACD/LogP: 2.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.49; (5)ACD/BCF (pH 5.5): 45.56; (6)ACD/BCF (pH 7.4): 45.56; (7)ACD/KOC (pH 5.5): 535.61; (8)ACD/KOC (pH 7.4): 535.61; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 60.44 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 92.81 cm3; (15)Molar Volume: 291.9 cm3; (16)Polarizability: 36.79×10-24cm3; (17)Surface Tension: 45.3 dyne/cm; (18)Enthalpy of Vaporization: 74.4 kJ/mol; (19)Vapour Pressure: 2.32E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)OC4CC[C@@]1(C)C(=C\C(=O)[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12)/C4
(2)InChI: InChI=1/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14?,15-,16-,19-,20-,21-/m0/s1
(3)InChIKey: VVSMJVQHDZUPIL-FQAVLMBTBQ
(4)Std. InChI: InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3/t14?,15-,16-,19-,20-,21-/m0/s1
(5)Std. InChIKey: VVSMJVQHDZUPIL-FQAVLMBTSA-N
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