CAS No.2681-55-2,Methyl 3-oxo-4-androstene-17beta-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2681-55-2
Name:	Methyl 3-oxo-4-androstene-17beta-carboxylate
Article Data:	27

Formula:	C₂₁H₃₀O₃
Molecular Weight:	330.467
Synonyms:	Androst-4-ene-17b-carboxylic acid, 3-oxo-, methylester (7CI,8CI);4-Androsten-3-one 17b-carboxylic acid methyl ester;L 589.170;Methyl 4-androsten-3-one 17b-carboxylate;Org 7329-0;
Density:	1.12 g/cm³
Melting Point:	130-131 °C
Boiling Point:	441.8 °C at 760 mmHg
Flash Point:	191.5 °C
PSA:	43.37000
LogP:	4.30750

Synthetic route

: 6247-91-2
17β-androstane-4-ene-3-keto-17-formaldehyde

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; potassium iodide In methanol at 20℃; for 6.5h; Reagent/catalyst; Reflux;	93%

: 302-97-6
androst-4-en-3-one-17β-carboxylic acid

: 85622-93-1
temozolomide

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With sodium carbonate In 1,4-dioxane; water at 60℃; for 4h; Sealed tube;	89%

: 85541-82-8, 95119-09-8, 7254-03-7
methyl 5-androsten-3β-ol-17β-carboxylate

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With cyclohexanone; aluminum isopropoxide In toluene	87%
With aluminum isopropoxide In cyclohexanone; toluene at 110℃; for 3h; Oppenauer Oxidation; Inert atmosphere;	82%
With aluminum isopropoxide In cyclohexanone; toluene for 4h; Oxidation; Oppennauer oxidation; Heating;	70.62%

: 1634-04-4
tert-butyl methyl ether

: 302-97-6
androst-4-en-3-one-17β-carboxylic acid

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With iron(III) trifluoromethanesulfonate at 90℃; Schlenk technique;	79%

: 67-56-1
methanol

: C24H31NO2

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With [2,2]bipyridinyl; bis(1,5-cyclooctadiene)nickel (0) In toluene at 20℃; for 18h; Sealed tube; chemoselective reaction;	64%

: 67-56-1
methanol

: 121329-22-4
17-Acetoxy-21-(acetylthio)-4-pregnen-3,20-dion

A: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

B: 121329-29-1
(17R)-4-Androsten-17-spiro-3'-(1',2'-dithiolan)-3,4'-dion

Conditions

Conditions	Yield
With sodium azide for 22h; Ambient temperature;	A 48% B 10%

...Expand

: 121329-22-4
17-Acetoxy-21-(acetylthio)-4-pregnen-3,20-dion

A: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

B: 121329-29-1
(17R)-4-Androsten-17-spiro-3'-(1',2'-dithiolan)-3,4'-dion

Conditions

Conditions	Yield
With sodium azide In methanol at 50℃; for 1.5h;	A 8% B 39%

: 186581-53-3, 908094-01-9
diazomethane

: 302-97-6
androst-4-en-3-one-17β-carboxylic acid

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With diethyl ether

: 111497-46-2
methyl 3-oxo-androst-1,4-diene-17β-carboxylate

: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
Hydrogenation;

: 114127-58-1
2β,4β-dibromo-3-oxo-5β-androstane-17β-carboxylic acid methyl ester

A: 2681-55-2
3-oxo-androst-4-ene-17β-carboxylic acid methyl ester

B: 111407-58-0
3-oxo-5β-androst-1-ene-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With acetone; sodium iodide Erwaermen des Reaktionsprodukts mit Zink-Pulver und Aethanol;

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Specification

The CAS register number of Methyl 3-oxo-4-androstene-17beta-carboxylate is 2681-55-2. It also can be called as Androst-4-ene-17-carboxylicacid, 3-oxo-, methyl ester, (17b)- and the IUPAC name about this chemical is methyl(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate. The molecular formula about this chemical is C₂₁H₃₀O₃and the molecular weight is 330.46.

Physical properties about Methyl 3-oxo-4-androstene-17beta-carboxylate are: (1)ACD/LogP: 4.37; (2)ACD/LogD (pH 5.5): 4.37; (3)ACD/LogD (pH 7.4): 4.37; (4)ACD/BCF (pH 5.5): 1235.98; (5)ACD/BCF (pH 7.4): 1235.98; (6)ACD/KOC (pH 5.5): 5686.7; (7)ACD/KOC (pH 7.4): 5686.7; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 43.37Å²; (11)Index of Refraction: 1.54; (12)Molar Refractivity: 92.69 cm³; (13)Molar Volume: 295 cm³; (14)Polarizability: 36.74x10^-24cm³; (15)Surface Tension: 42.2 dyne/cm; (16)Enthalpy of Vaporization: 69.92 kJ/mol; (17)Boiling Point: 441.8 °C at 760 mmHg; (18)Vapour Pressure: 5.28E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@H](C(=O)OC)CC[C@H]3[C@@H]1CC2)C)(C)CC4
(2)InChI: InChI=1/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
(3)InChIKey: XWFWMYFLNHTEBF-YFWFAHHUBB
(4)Std. InChI: InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1
(5)Std. InChIKey: XWFWMYFLNHTEBF-YFWFAHHUSA-N