Name: METHYL 4-AZA-5ALPHA-ANDROSTA-3-ONE-17BETA-CARBOXYLATE
SKU: 73671-92-8

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Basic Information

Molecular Structure:
CAS No.:	73671-92-8
Name:	METHYL 4-AZA-5ALPHA-ANDROSTA-3-ONE-17BETA-CARBOXYLATE
Article Data:	6

Formula:	C₂₀H₃₁NO₃
Molecular Weight:	333.471
Synonyms:	4-Aza-3-oxo-androstane-17b-carboxylic acid methyl ester;Methyl 3-oxo-4-aza-5a-androstane-17b-carboxylate;Methyl4-aza-3-oxo-androstane-17b-carboxylate;4-Azaandrostane-17-carboxylicacid, 3-oxo-, methyl ester, (5a,17b)-;1H-Indeno[5,4-f]quinoline-7-carboxylic acid,hexadecahydro-4a,6a-dimethyl-2-oxo-, methyl ester, [4aR-(4aa,4bb,6aa,7a,9ab,9ba,11ab)]-;3-Oxo-4-aza-5a-androstan-17b-carboxylic acid methyl ester;3-Oxo-4-aza-5a-androstane-17b-carboxylic acid methyl ester;1H-Indeno[5,4-f]quinoline-7-carboxylicacid, hexadecahydro-4a,6a-dimethyl-2-oxo-, methyl ester,(4aR,4bS,6aS,7S,9aS,9bS,11aR)-;
EINECS:	1592732-453-0
Density:	1.095 g/cm³
Melting Point:	290-295 °C
Boiling Point:	471.8 °C at 760 mmHg
Flash Point:	239.2 °C
PSA:	58.89000
LogP:	3.57270

Synthetic route

: 3-carbonyl-4-aza-5-androstene-17β-carboxylic acid methyl ester

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen; acetic acid at 20 - 80℃; under 3750.38 - 4500.45 Torr; for 12h; Inert atmosphere; Industrial scale;	94.7723%

: 103335-55-3
3-oxo-4-aza-5α-androstane-17β-carboxylic acid

: 77-76-9
2,2-dimethoxy-propane

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With hydrogenchloride In methanol for 2h; Heating;
With hydrogenchloride In methanol at 20℃; for 3h; Reflux;

: 103335-41-7
methyl 3-oxo-4-aza-5α-androst-1-ene-17β-carboxylate

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
With hydrogen; palladium 10% on activated carbon In dichloromethane

: 20283-95-8
3,20-dioxo-4-aza-pregnan-5-ene

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr 2: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C 3: hydrogenchloride / methanol / 3 h / 20 °C / Reflux View Scheme

: 1416955-23-1
C20H31NO3

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: toluene-4-sulfonic acid / methanol / 0.58 h 2: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr 3: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C 4: hydrogenchloride / methanol / 3 h / 20 °C / Reflux View Scheme

: 73711-89-4
3,20-dioxo-4-aza-5α-pregnane

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C 2: hydrogenchloride / methanol / 3 h / 20 °C / Reflux View Scheme

: 57-83-0
Progesterone

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Yield

Multi-step reaction with 7 steps
1: potassium carbonate; sodium periodate; potassium permanganate / tert-butyl alcohol; water / 1 h / 50 °C
2: triethylamine / tetrahydrofuran / 2 h / -5 - -2 °C / Inert atmosphere
3: ammonium acetate / tetrahydrofuran / 1 h / Reflux; Inert atmosphere
4: hydrogenchloride / water; tetrahydrofuran / 1 h / -15 - 0 °C
5: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr
6: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C
7: hydrogenchloride / methanol / 3 h / 20 °C / Reflux
View Scheme

Multi-step reaction with 7 steps
1: potassium carbonate; sodium periodate; potassium permanganate / tert-butyl alcohol; water / 1 h / 50 °C
2: triethylamine / tetrahydrofuran / 2 h / -5 - -2 °C / Inert atmosphere
3: ammonia / methanol / 0.5 h / 0 - 25 °C
4: toluene-4-sulfonic acid / methanol / 0.58 h
5: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr
6: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C
7: hydrogenchloride / methanol / 3 h / 20 °C / Reflux
View Scheme

: 3510-20-1
3,5-seco-4-norpregn-5,20-dion-3-carboxylic acid

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Yield

Multi-step reaction with 6 steps
1: triethylamine / tetrahydrofuran / 2 h / -5 - -2 °C / Inert atmosphere
2: ammonium acetate / tetrahydrofuran / 1 h / Reflux; Inert atmosphere
3: hydrogenchloride / water; tetrahydrofuran / 1 h / -15 - 0 °C
4: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr
5: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C
6: hydrogenchloride / methanol / 3 h / 20 °C / Reflux
View Scheme

Multi-step reaction with 6 steps
1: triethylamine / tetrahydrofuran / 2 h / -5 - -2 °C / Inert atmosphere
2: ammonia / methanol / 0.5 h / 0 - 25 °C
3: toluene-4-sulfonic acid / methanol / 0.58 h
4: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr
5: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C
6: hydrogenchloride / methanol / 3 h / 20 °C / Reflux
View Scheme

: 1416955-18-4
3,5-seco-4-norpregn-5,20-dioxo-3-(ethoxycarbonyl)carboxylate

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: ammonium acetate / tetrahydrofuran / 1 h / Reflux; Inert atmosphere 2: hydrogenchloride / water; tetrahydrofuran / 1 h / -15 - 0 °C 3: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr 4: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C 5: hydrogenchloride / methanol / 3 h / 20 °C / Reflux View Scheme
Multi-step reaction with 5 steps 1: ammonia / methanol / 0.5 h / 0 - 25 °C 2: toluene-4-sulfonic acid / methanol / 0.58 h 3: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr 4: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C 5: hydrogenchloride / methanol / 3 h / 20 °C / Reflux View Scheme

: 3,20-dioxo-4-aza-pregnan-5α-ol

: 73671-92-8
3-oxo-4-aza-5α-androstane-17β-carboxylic acid methyl ester

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: hydrogenchloride / water; tetrahydrofuran / 1 h / -15 - 0 °C 2: hydrogen; palladium 10% on activated carbon; triethylamine / 6225.62 Torr 3: sodium hydroxide; bromine / water; 1,4-dioxane / 3 h / 5 - 7 °C 4: hydrogenchloride / methanol / 3 h / 20 °C / Reflux View Scheme

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Specification

The Methyl-4-aza-5alpfa-androst a-3-one -17beta-carboxylate, with the CAS registry number 73671-92-8, is also known as 1H-Indeno[5,4-f]quinoline-7-carboxylicacid, hexadecahydro-4a,6a-dimethyl-2-oxo-, methyl ester,(4aR,4bS,6aS,7S,9aS,9bS,11aR)-. This chemical's molecular formula is C₂₀H₃₁NO₃ and molecular weight is 333.23. What's more, its systematic name is methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate.

Physical properties of Methyl-4-aza-5alpfa-androst a-3-one -17beta-carboxylate are: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 111.47; (6)ACD/BCF (pH 7.4): 111.47; (7)ACD/KOC (pH 5.5): 1016.17; (8)ACD/KOC (pH 7.4): 1016.18; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.4 Å²; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 91.59 cm³; (15)Molar Volume: 304.2 cm³; (16)Polarizability: 36.3×10^-24cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.095 g/cm³; (19)Flash Point: 239.2 °C; (20)Enthalpy of Vaporization: 73.46 kJ/mol; (21)Boiling Point: 471.8 °C at 760 mmHg; (22)Vapour Pressure: 4.51E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC[C@@H]4[C@@]3(CCC(=O)N4)C
(2)Std. InChI: InChI=1S/C20H31NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h12-16H,4-11H2,1-3H3,(H,21,22)/t12-,13-,14-,15+,16+,19-,20+/m0/s1
(3)Std. InChIKey: ZIJOERJCUZAWQB-ALHYADCGSA-N

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Specification