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Probucol

CAT: 0607-B2015-SSize: Evaluation SampleDry Ice: NoHazardous: No
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CAT#:0607-B2015-SSize:Evaluation Sample
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Antioxidant, anti-inflammatory and hypocholesterolemic agent
CAS Number
23288-49-5
Product Name Alternative
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
Purity
0.9996
Form
A solid
Solubility
insoluble in H2O; ≥17.45 mg/mL in DMSO; ≥64.2 mg/mL in EtOH
Smiles
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular Formula
C31H48O2S2
Molecular Weight
516.84
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Probucol

Probucol is a dithioketal that is propane-2,2-dithiol in which the hydrogens attached to both sulfur atoms are replaced by 3,5-di-tert-butyl-4-hydroxyphenyl groups. An anticholesteremic drug with antioxidant and anti-inflammatory properties, it is used to treat high levels of cholesterol in blood. It has a role as an antioxidant, an anti-inflammatory drug, a cardiovascular drug, an antilipemic drug and an anticholesteremic drug. It is a polyphenol and a dithioketal.

CAS Number23288-49-5
PubChem CID4912
IUPAC Name2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
Molecular FormulaC31H48O2S2
Molecular Weight516.8
XLogP11.3
Topological Polar Surface Area91.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count35
Formal Charge0
Complexity583
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChIKey
FYPMFJGVHOHGLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Probucol
CAS: 23288-49-5
CID: 4912
Formula: C31H48O2S2
MW: 516.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.8
XLogP311.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass516.30957312
Monoisotopic Mass516.30957312
Topological Polar Surface Area91.1 Ų
Heavy Atom Count35
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
FP27164-01Probucol

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