CAS No.5534-18-9,9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5534-18-9
Name:	9-chloro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-propionate
Article Data:	3

Formula:	C₂₅H₃₃ClO₆
Molecular Weight:	464.986
Synonyms:	Beclomethasone monopropionate;
EINECS:	5534-18-9
Density:	1.3 g/cm³
Melting Point:	124-126?C
Boiling Point:	608.9 °C at 760 mmHg
Flash Point:	322 °C
PSA:	100.90000
LogP:	3.12590

Synthetic route

: 5534-09-8
beclomethasone 17,21-dipropionate

A: 21-beclomethasone monopropionate

B: 5534-18-9
beclomethasone 17-monopropionate

Conditions

Conditions	Yield
In various solvent(s) at 37℃; for 18h; Kinetics; Product distribution; Hydrolysis;

: 5534-18-9
beclomethasone 17-monopropionate

: 21-beclomethasone monopropionate

Conditions

Conditions	Yield
In various solvent(s) at 37℃; for 18h; Kinetics; Product distribution; Hydrolysis;

: 1892-31-5
propanethioic acid

: 5534-18-9
beclomethasone 17-monopropionate

: 9α-chloro-11β-hydroxy-16β-methyl-pregna-1,4-diene-3,20-dione

Conditions

Conditions	Yield
With sodium methylate In water; acetone

Total:27 Page 1 of 1 1

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Specification

The Pregna-1,4-diene-3,20-dione,9-chloro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-, (11b,16b)-, with the CAS registry number of 5534-18-9, is also known as Beclomethasone monopropionate. It belongs to the product categories of Metabolites & Impurities; Steroids. Its EINECS registry number is 226-888-1. Its molecular formula is C₂₅H₃₃ClO₆ and molecular weight is 464.97. What's more, its IUPAC name is [(8S,9R,10S,11S,13S,14S,16S,17R)-9-Chloro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate. It is ester of beclomethasone.

Physical properties about the Pregna-1,4-diene-3,20-dione,9-chloro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-, (11b,16b)- are: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.88; (4)ACD/LogD (pH 7.4): 2.88; (5)ACD/BCF (pH 5.5): 91.66; (6)ACD/BCF (pH 7.4): 91.66; (7)ACD/KOC (pH 5.5): 883.36; (8)ACD/KOC (pH 7.4): 883.36; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 78.9 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 119.16 cm³; (15)Molar Volume: 356.4 cm³; (16)Surface Tension: 55 dyne/cm; (17)Density: 1.3 g/cm³; (18)Flash Point: 322 °C; (19)Enthalpy of Vaporization: 103.75 kJ/mol; (20)Boiling Point: 608.9 °C at 760 mmHg; (21)Vapour Pressure: 2.29E-17 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O[C@@]3(C(=O)CO)[C@]2(C[C@H](O)[C@]4(Cl)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C)CC
(2) InChI: InChI=1/C25H33ClO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1
(3) InChIKey: OHYGPBKGZGRQKT-XGQKBEPLBG