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| CAS No.: | 104239-97-6 |
|---|---|
| Name: | 4-Aza-5a-androstan-1-ene-3-one-17b-carboxylic acid |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C19H27NO3 |
| Molecular Weight: | 317.428 |
| Synonyms: | 4-Azaandrost-1-ene-17-carboxylicacid, 3-oxo-, (5a,17b)-;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-,[4aR-(4aa,4bb,6aa,7a,9ab,9ba,11ab)]-; |
| EINECS: | 1592732-453-0 |
| Density: | 1.166 g/cm3 |
| Melting Point: | 295-297 °C |
| Boiling Point: | 527.3 °C at 760 mmHg |
| Flash Point: | 272.7 °C |
| Appearance: | off-white powder |
| PSA: | 66.40000 |
| LogP: | 3.31320 |
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Specification
The 4-Aza-5a-androstan-1-ene-3-one-17b-carboxylic acid is an organic compound with the formula C19H27NO3. The systematic name of this chemical is (4aR,6aS,7S,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-carboxylic acid. With the CAS registry number 104239-97-6, it is also named as (5alpha,17beta)-3-Oxo-4-azaandrost-1-ene-17-carboxylic acid. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. It is off-white powder which is used as intermediate in the synthesis of Finasteride, as inhibitor of 5a-reductase, and as the enzyme which converts testosterone to the more potent androgen, 5a-dihydrotestosterone.
The other characteristics of 4-Aza-5a-androstan-1-ene-3-one-17b-carboxylic acid can be summarized as: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0.2; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 66.4 Å2; (9)Index of Refraction: 1.547; (10)Molar Refractivity: 86.35 cm3; (11)Molar Volume: 272.2 cm3; (12)Polarizability: 34.23×10-24cm3; (13)Surface Tension: 43.4 dyne/cm; (14)Density: 1.166 g/cm3; (15)Flash Point: 272.7 °C; (16)Enthalpy of Vaporization: 87.73 kJ/mol; (17)Boiling Point: 527.3 °C at 760 mmHg; (18)Vapour Pressure: 1.57E-12 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: CC12CCC3C(C1CCC2C(=O)O)CCC4C3(C=CC(=O)N4)C
2.InChI: InChI=1/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11,12,13,14-,15-,18+,19-/m1/s1
3.InChIKey: FDESQZBVTKLIQN-OOAXBWLGBN
4. Std. InChI:InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h8,10-15H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)/t11,12,13,14-,15-,18+,19-/m1/s1
5. Std. InChIKey:FDESQZBVTKLIQN-OOAXBWLGSA-N