CAS No.5251-34-3,Cloprednol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5251-34-3
Name:	Cloprednol
Article Data:	1

Formula:	C₂₁H₂₅ClO₅
Molecular Weight:	392.88
Synonyms:	Pregna-1,4,6-triene-3,20-dione,6-chloro-11β,17,21-trihydroxy- (7CI,8CI);Cloprednole;Cloradryn;Novacort;RS 4691;Synestan;
EINECS:	226-052-6
Density:	1.4 g/cm³
Boiling Point:	600.3 °C at 760 mmHg
Flash Point:	316.9 °C
PSA:	94.83000
LogP:	1.90010

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Specification

The Cloprednol, with the CAS registry number 5251-34-3, is also known as Novacort. Its EINECS registry number is 226-052-6. This chemical's molecular formula is C₂₁H₂₅ClO₅ and molecular weight is 392.876. What's more, its IUPAC name is (8S, 9S, 10R, 11S, 13S, 14S, 17R)-6-Chloro-11, 17-dihydroxy-17-(2-hydroxyacetyl)-10, 13-dimethyl-9, 11, 12, 14, 15, 16-hexahydro-8H-cyclopenta[a]phenanthren-3-one. This chemical's classification code is Glucocorticoid. Besides, Cloprednol is a glucocorticoid. And it has been investigated for use in asthma.

Physical properties about Cloprednol are: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.75; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 12.54; (6)ACD/BCF (pH 7.4): 12.54; (7)ACD/KOC (pH 5.5): 212.75; (8)ACD/KOC (pH 7.4): 212.74; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 99.99 cm³; (15)Molar Volume: 279.1 cm³; (16)Polarizability: 39.64×10^-24 cm³; (17)Surface Tension: 64 dyne/cm; (18)Density: 1.4 g/cm³; (19)Flash Point: 316.9 °C; (20)Enthalpy of Vaporization: 102.52 kJ/mol; (21)Boiling Point: 600.3 °C at 760 mmHg; (22)Vapour Pressure: 6.47E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1\C=C/[C@]4(C(=C/1)C(\Cl)=C/[C@@H]2[C@@H]4[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@@H]23)C)C
(2) InChI: InChI=1/C21H25ClO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7-8,12-13,16,18,23,25,27H,4,6,9-10H2,1-2H3/t12-,13-,16-,18+,19-,20-,21-/m0/s1
(3) InChIKey: YTJIBEDMAQUYSZ-FDNPDPBUBI