Chemical Properties of Beclomethasone (CAS 4419-39-0)

Beclomethasone

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InChI
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3
InChI Key
NBMKJKDGKREAPL-UHFFFAOYSA-N
Formula
C22H29ClO5
SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO
Molecular Weight1
408.92
CAS
4419-39-0
Other Names
  • 9-Chloro-11«beta»,17,21-trihydroxy-16«beta»-methyl-pregna-1,4-diene-3,20-dione
  • 9«alpha»-Chloro-16«beta»-methylprednisolone
  • Beclometasone
  • Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11«beta»,16«beta»)-
Sources

Physical Properties

Property Value Unit Source
Δf -359.55 kJ/mol Joback Calculated Property
Δfgas -876.03 kJ/mol Joback Calculated Property
Δfus 33.49 kJ/mol Joback Calculated Property
Δvap 125.90 kJ/mol Joback Calculated Property
logPoct/wat 2.17 Crippen Calculated Property
Pc 1987.66 kPa Joback Calculated Property
Tboil 1172.31 K Joback Calculated Property
Tc 1436.12 K Joback Calculated Property
Tfus 815.07 K Joback Calculated Property
Vc 1.13 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1317.36 J/mol×K 1172.31 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-Cl 1
=CH- (ring) 3
-OH (alcohol) 3
=C< (ring) 1
-CH2- 1
-CH3 3
>C< (ring) 4
>C=O (nonring) 1
>CH- (ring) 4
-CH2- (ring) 4
>C=O (ring) 1

Similar Compounds

Methylprednisolone. Prednisolone. 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate. 11Beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione. Hydrocortisone. Betamethasone. Dexamethasone. Beclomethasone, tetra-TMS. 2Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione. 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione. Budesonide. Prednisolone, 9alpha-fluoro-16alpha-methyl-, acetate. Dexamethasone, disodium phosphate. 6Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-doine. Prednisone.

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