CAS No.2243-08-5,4-PREGNEN-3,6,20-TRIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2243-08-5
Name:	4-PREGNEN-3,6,20-TRIONE
Article Data:	2

Formula:	C₂₁H₂₈O₃
Molecular Weight:	328.452
Synonyms:	6-Ketoprogesterone;6-Oxoprogesterone;NSC 76757;
EINECS:	1592732-453-0
Density:	1.14g/cm³
Melting Point:	206-208℃ (ethanol )
Boiling Point:	473.2 °C at 760 mmHg
Flash Point:	202.6 °C
PSA:	51.21000
LogP:	3.90250

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Specification

The Pregn-4-ene-3,6,20-trione, with CAS registry number 2243-08-5, has the systematic name of pregn-4-ene-3,6,20-trione. Besides this, it is also called 4-Pregnen-3,6,20-trione. And the chemical formula of this chemical is C₂₁H₂₈O₃.

Physical properties of Pregn-4-ene-3,6,20-trione: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 51.21 Å²; (7)Index of Refraction: 1.55; (8)Molar Refractivity: 91.07 cm³; (9)Molar Volume: 285.8 cm³; (10)Polarizability: 36.1×10^-24cm³; (11)Surface Tension: 44.2 dyne/cm; (12)Density: 1.14 g/cm³; (13)Flash Point: 202.6 °C; (14)Enthalpy of Vaporization: 73.62 kJ/mol; (15)Boiling Point: 473.2 °C at 760 mmHg; (16)Vapour Pressure: 4.03E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3\C(=O)C[C@@H]1[C@H](CC[C@@]2([C@@H](C(=O)C)CC[C@@H]12)C)[C@@]3(C)CC4
(2)InChI: InChI=1/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1
(3)InChIKey: LASCNIPXMJNRGS-HGUQNLGYBS
(4)Std. InChI: InChI=1S/C21H28O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h10,14-17H,4-9,11H2,1-3H3/t14-,15+,16-,17-,20+,21+/m0/s1
(5)Std. InChIKey: LASCNIPXMJNRGS-HGUQNLGYSA-N