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| CAS No.: | 103335-55-3 |
|---|---|
| Name: | 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C19H29NO3 |
| Molecular Weight: | 319.444 |
| Synonyms: | 4-Azaandrostane-17-carboxylicacid, 3-oxo-, (5a,17b)-;1H-Indeno[5,4-f]quinoline-7-carboxylic acid, hexadecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-;3-Oxo-4-aza-5a-androstan-17b-carboxylic acid;4-Aza-3-oxo-5a-androstane-17b-carboxylic acid;4-Aza-3-oxo-androstane-17b-carboxylic acid;4-aza-5a-androstan-3-one-17carboxylicacid; |
| Density: | 1.145 g/cm3 |
| Melting Point: | >308 °C(Solv: acetone (67-64-1)) |
| Boiling Point: | 518.189 °C at 760 mmHg |
| Flash Point: | 267.191 °C |
| Solubility: | 3.61mg/L |
| PSA: | 66.40000 |
| LogP: | 3.53720 |
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Specification
The 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid, with the CAS registry number 103335-55-3, is also known as 1H-Indeno[5,4-f]quinoline-7-carboxylic acid, hexadecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-. This chemical's molecular formula is C19H29NO3 and molecular weight is 319.44. What's more, its systematic name is (4aR,4bS,6aS,7S,9aS,9bS,11aR)-4a,6a-dimethyl-2-oxohexadecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid.
Physical properties of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 97; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 86.749 cm3; (15)Molar Volume: 278.915 cm3; (16)Polarizability: 34.39×10-24cm3; (17)Surface Tension: 42.264 dyne/cm; (18)Density: 1.145 g/cm3; (19)Flash Point: 267.191 °C; (20)Enthalpy of Vaporization: 86.521 kJ/mol; (21)Boiling Point: 518.189 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Uses of 3-Oxo-4-aza-5-alpha-androstane-17-beta-carboxylic acid: it can be used to produce N-diphenylmethyl-3-oxo-4-aza-5a-androstane-17b-carboxamide at the ambient temperature. It will need reagents Et3N, phosphorocyanidate and solvent CH2Cl2 with the reaction time of 24 hours. The yield is about 90%.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]2[C@]1(CC[C@H]3[C@H]([C@@H]1CC2)CC[C@H]4NC(=O)CC[C@]34C)C
(2)Std. InChI: InChI=1S/C19H29NO3/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/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,15+,18-,19+/m0/s1
(3)Std. InChIKey: MJXIPHMGYJXKLJ-MLGOENBGSA-N