CAS No.103335-54-2,3-OXO-4-AZAANDROST-5-EEN-17-BETA-CARBONZUUR Suppliers

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Basic Information

Molecular Structure:
CAS No.:	103335-54-2
Name:	3-OXO-4-AZAANDROST-5-EEN-17-BETA-CARBONZUUR
Article Data:	6

Formula:	C₁₉H₂₇NO₃
Molecular Weight:	317.428
Synonyms:	4-Azaandrost-5-ene-17-carboxylicacid, 3-oxo-, (17b)-;
Density:	1.214 g/cm³
Melting Point:	>308 °C
Boiling Point:	541.405 °C at 760 mmHg
Flash Point:	281.232 °C
Solubility:	1.46mg/L
Transport Information:	UN 3077
PSA:	66.40000
LogP:	3.66240

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Specification

The systematic name of 3-Oxo-4-aza-5-androstene-17β-carboxylic acid is (4aR,4bS,6aS,7S,9aS,9bS)-4a,6a-dimethyl-2-oxo-2,3,4,4a,4b,5,6,6a,7,8,9,9a,9b,10-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carboxylic acid. With the CAS registry number 103335-54-2, it is also named as 4-Azaandrost-5-ene-17-carboxylicacid, 3-oxo-, (17b)-. In addition, its molecular formula is C₁₉H₂₇NO₃ and its molecular weight is 317.42.

The other characteristics of 3-Oxo-4-aza-5-androstene-17β-carboxylic acid can be summarized as: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.67; (4)ACD/LogD (pH 7.4): 0.88; (5)ACD/BCF (pH 5.5): 40.72; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 295.8; (8)ACD/KOC (pH 7.4): 4.76; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.61 Å²; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 86.88 cm³; (15)Molar Volume: 261.4 cm³; (16)Polarizability: 34.44×10^-24cm³; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 281.2 °C; (20)Melting point: >308 °C; (21)Enthalpy of Vaporization: 89.6 kJ/mol; (22)Boiling Point: 541.4 °C at 760 mmHg; (23)Vapour Pressure: 3.71E-13 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)[C@@H]4[C@@]3([C@H]([C@H]1[C@@H]([C@@]2(C(=C/C1)\NC(=O)CC2)C)CC3)CC4)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/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,18-,19+/m0/s1
(3)InChIKey: WNUUCDPRBZUXGL-UUBMZHIOBT
(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/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,18-,19+/m0/s1
(5)Std. InChIKey: WNUUCDPRBZUXGL-UUBMZHIOSA-N