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Cas Database

Name	Androst-1-ene-3,17-dione,(5a)-	EINECS	571-400-4
CAS No.	571-40-4	Density	1.099 g/cm³
PSA	34.14000	LogP	3.94330
Solubility	N/A	Melting Point	140-142 °C
Formula	C₁₉H₂₆O₂	Boiling Point	418.8 °C at 760 mmHg
Molecular Weight	286.414	Flash Point	156.6 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	5a-Androst-1-ene-3,17-dione (8CI);1(5a)-Androstene-3,17-dione;1-Androstenedione;D1-5a-Androstene-3,17-dione;	Article Data	27

Androst-1-ene-3,17-dione,(5a)- Synthetic route

: 846-46-8
androstanedione

: 571-40-4
5α-androst-1-ene-3,17-dione

Conditions

Conditions	Yield
With palladium(II) trifluoroacetate; oxygen; acetic acid; dimethyl sulfoxide at 80℃; under 760.051 Torr; for 12h;	93%
With trifluoroacetic acid; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In fluorobenzene; dimethyl sulfoxide at 60℃; for 40h; Temperature; regioselective reaction;	63%
With periodic acid; tert-butyl alcohol
With 3-ketosteroid Δ1-dehydrogenase Enzymatic reaction;

: 65-06-5
1-testosterone

: 571-40-4
5α-androst-1-ene-3,17-dione

Conditions

Conditions	Yield
With chromium(VI) oxide In water; acetic acid at 25 - 30℃; for 1h;	88.9%

: 846-46-8
androstanedione

A: 897-06-3
Androsta-1,4-diene-3,17-dione

B: 571-40-4
5α-androst-1-ene-3,17-dione

Conditions

Conditions	Yield
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In fluorobenzene; dimethyl sulfoxide at 70℃; for 24h;	A 4% B 84%
With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In fluorobenzene; dimethyl sulfoxide at 70℃; for 24h; Dehydrogenation;	A 4% B 84%

: 521-18-6
Stanolone

A: 846-46-8
androstanedione

B: 571-40-4
5α-androst-1-ene-3,17-dione

Conditions

Conditions	Yield
With 1-tosyloxy-1-oxo-1H-1λ5-benzo[d][1,2]iodoxol-3-one In dichloromethane at 20℃; for 10h;	A 45% B 17%

: 481-29-8
Epiandrosterone

A: 58-22-0
testosterone

B: 25848-75-3
3β,11α-dihydroxy-5α-androstan-17-one

C: 25848-68-4
3beta-7alpha-Dihydroxy-5alpha-androstane-17-one

D: 25848-69-5
3beta-7beta-Dihydroxy-5alpha-androstane-17-one

E: 2260-01-7
1α,3β-dihydroxy-5α-androstan-17-one

F: 897-06-3
Androsta-1,4-diene-3,17-dione

G: 846-48-0
1-dehydrotestosterone

H: 62-99-7, 2944-87-8, 34096-63-4, 34442-08-5, 145772-79-8
6β-hydroxytestosterone

I: 571-40-4
5α-androst-1-ene-3,17-dione

J: 63-00-3
6β-hydroxy-4-androstene-3,17-dione

Conditions

Conditions	Yield
With malt extract; disodium hydrogenphosphate; calcium(II) chloride dihydrate; magnesium(II) chloride hexahydrate; strontium (III) chloride hexahydrate; potassium chloride; boric acid; sodium hydrogencarbonate; sodium sulfate; sodium chloride; potassium bromide; potassium hydroxide In water; N,N-dimethyl-formamide at 32℃; for 168h; pH=8; Enzymatic reaction;	A 2% B 2% C 2% D 3% E 5% F 5% G 3% H 2% I 2% J 32%

...Expand

: 108-75-8
2,4,6-trimethyl-pyridine

: 28507-01-9
2α-bromo-3,17-dioxo-5α-androstane

A: 63-05-8
Androstenedione

B: 571-40-4
5α-androst-1-ene-3,17-dione

: 601-55-8
5α-cholest-1-en-3-one

: 571-40-4
5α-androst-1-ene-3,17-dione

: 65556-93-6
(5S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one

: 571-40-4
5α-androst-1-ene-3,17-dione

: 846-46-8
androstanedione

A: 63-05-8
Androstenedione

B: 897-06-3
Androsta-1,4-diene-3,17-dione

C: 571-40-4
5α-androst-1-ene-3,17-dione

Conditions

Conditions	Yield
With Phenylselenyl chloride; dihydrogen peroxide Yield given. Multistep reaction. Yields of byproduct given;

: 28507-01-9
2α-bromo-3,17-dioxo-5α-androstane

: 571-40-4
5α-androst-1-ene-3,17-dione

Conditions

Conditions	Yield
With lithium carbonate; lithium bromide

Androst-1-ene-3,17-dione,(5a)- Specification

The CAS registry number of Androst-1-ene-3,17-dione,(5a)- is 571-40-4. It also can be called 1-Androstenedioneand. The IUPAC name is (5α)-androst-1-ene-3,17-dione. In addition, the molecular formula is C₁₉H₂₆O₂ and the molecular weight is 286.41.

Physical properties about Androst-1-ene-3,17-dione,(5a)- are: (1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 87.87; (6)ACD/BCF (pH 7.4): 87.87; (7)ACD/KOC (pH 5.5): 857.04; (8)ACD/KOC (pH 7.4): 857.04; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 81.63 cm³; (15)Molar Volume: 260.4 cm³; (16)Polarizability: 32.36 ×10^-24cm³; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.099 g/cm³; (19)Flash Point: 156.6 °C; (20)Enthalpy of Vaporization: 67.24 kJ/mol; (21)Boiling Point: 418.8 °C at 760 mmHg; (22)Vapour Pressure: 3.19E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C/[C@]2([C@@H](CC[C@H]3[C@@H]1CCC(=O)[C@@]1(C)CC[C@H]23)C4)C
(2)InChI: InChI=1/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-16H,3-6,8,10-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
(3)InChIKey: WJIQCDPCDVWDDE-WZNAKSSCBX

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