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Bufalin

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Bufalin / CAS : 465-21-4

Appearance white solid UN 3462
HS - DG Class 6.1(a)
Synonyms 3-beta,14-Dihydroxy-5-beta-bufa-20,22-Dienolide; 3,14-Dihydroxy-bufa-20,22-Dienolide; 5-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-Dimethylhexadecahydro-1H-Cyclopenta[a]Phenanthren-17-yl)-2H-Pyran-2-one; 3beta,14beta-Dihydroxy-5beta-bufa-20,22-Dienolide; 5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-Dihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-17-yl]Pyran-2-one; (3beta,5beta)-3,14-Dihydroxybufa-20,22-Dienolide; Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3.beta.,5.beta.)-; Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3b,5b)-; Bufalin: Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3b,5b)-,; 5beta-Bufa-20,22-Dienolide, 3beta,14-Dihydroxy-; 5-beta-BUFA-20,22-Dienolide, 3-beta,14-Dihydroxy-; Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3beta,5beta)-; Bufa-20,22-Dienolide, 3,14-Dihydroxy-, (3-beta,5-beta)-; (3beta,5beta,10Alpha,17Alpha)-3,14-Dihydroxybufa-20,22-Dienolide
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Properties

Summary

Formula
C24H34O4
Molecular Mass
386.52400
Exact Mass
386.24600
PSA
70.67000
Logp
4.24190
IUPAC
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O

Attribute classification

Matter Classification
organic
Category
API & Intermediate > Other Chemical Drugs

Chemical and Physical Properties

Melting Point
242 - 243ºC
Density
1.226 g/cm3
Boiling Point
556.6ºC at 760 mmHg
Flash Point
189ºC
Appearance
white solid

Export information

UN No.
3462
DG-Class
6.1(a)
Risk Code
R28
Safety Label
T+

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