Methyl 4-aza-5α-Androsta-1-en-3-one-17β-Carboxylate supplier

Name
METHYL 4-AZA-5ALPHA-ANDROSTA-1-EN-3-ONE-17BETA-CARBOXYLATE
EINECS
CAS No. 103335-41-7
Article Data19
CAS DataBase
Density 1.114 g/cm³
Solubility
Melting Point 280-282 °C (dec.)
Formula C₂₀H₂₉NO₃
Boiling Point 478.615 °C at 760 mmHg
Molecular Weight 331.455
Flash Point 243.258 °C
Transport Information
Appearance Off-White Solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, methyl ester, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-;3-Oxo-4-aza-5α-androst-1-en-17β-carboxylic acid methyl ester;Methyl 3-oxo-4-aza-5a-androst-1-ene-17β-carboxylate;4-Azaandrost-1-ene-17-carboxylicacid, 3-oxo-, methyl ester, (5α,17β)-;17β-(Methoxycarbonyl)-4-aza-5α-androst-1-en-3-one;Methyl (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylate;
PSA 55.40000
LogP 3.40160

Methyl 4-aza-5α-Androsta-1-en-3-one-17β-Carboxylate Specification

The Methyl 4-aza-5α-Androsta-1-en-3-one-17β-Carboxylate, with the CAS registry number 103335-41-7, is also known as 3-Oxo-4-aza-5α-androst-1-en-17β-carboxylic acid methyl ester. It belongs to the product categories of Intermediates; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C₂₀H₂₉NO₃ and molecular weight is 331.45. What's more, its systematic name is methyl (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylate. It is a novel intermediate in the synthesis of Finasteride.

Physical properties of Methyl 4-aza-5α-Androsta-1-en-3-one-17β-Carboxylate are: (1)ACD/LogP: 3.53; (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): 170; (6)ACD/BCF (pH 7.4): 170; (7)ACD/KOC (pH 5.5): 1372; (8)ACD/KOC (pH 7.4): 1372; (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: 1.525; (14)Molar Refractivity: 91.196 cm³; (15)Molar Volume: 297.571 cm³; (16)Polarizability: 36.153×10^-24cm³; (17)Surface Tension: 38.691 dyne/cm; (18)Density: 1.114 g/cm³; (19)Flash Point: 243.258 °C; (20)Enthalpy of Vaporization: 74.276 kJ/mol; (21)Boiling Point: 478.615 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@H]4NC(=O)\C=C/[C@]34C)C
(2)Std. InChI: InChI=1S/C20H29NO3/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/h9,11-16H,4-8,10H2,1-3H3,(H,21,22)/t12-,13-,14-,15+,16+,19-,20+/m0/s1
(3)Std. InChIKey: WMSQGMYJYBSBKA-ALHYADCGSA-N

Product Name

METHYL 4-AZA-5ALPHA-ANDROSTA-1-EN-3-ONE-17BETA-CARBOXYLATE

Methyl 4-aza-5α-Androsta-1-en-3-one-17β-Carboxylate Specification

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