Products for Research Use Only
RegisterLogin

Sr-12813

CAT: 0127-OR1026604-01Size: 100 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0127-OR1026604-01Size:100 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
126411-39-0
Synonyms
4-[2,2-bis (diethoxyphosphoryl) ethenyl]-2,6-ditert-butylphenol
Purity
98%
Smiles
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC

Chemical Information

P,P,P',P'-Tetraethyl P,P'-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethenylidene)bis(phosphonate)

SR12813 is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.

CAS Number126411-39-0
PubChem CID446313
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
Molecular FormulaC24H42O7P2
Molecular Weight504.5
XLogP5.2
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity660
SMILES
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
InChI
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChIKey
YQLJDECYQDRSBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P,P,P',P'-Tetraethyl P,P'-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethenylidene)bis(phosphonate)
CAS: 126411-39-0
CID: 446313
Formula: C24H42O7P2
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass504.24057767
Monoisotopic Mass504.24057767
Topological Polar Surface Area91.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity660
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

Related Products

CatalogName
BUP24135-01SR-29065
BUP04377-01SR 19881
BUP05172-01SR-0813
BUP22572-01SR-2890
BUP12934-01SR-717
BISN0314-01Sr-3306
BUP07696SR 11302
BUP02185-01SR-3677
BISN0280-01Sr 3576
BUP09945-01SR-18292

Alternative Products

CatalogName
B7236-50SR 12813
S8302-50mgSR-12813
A16125-25SR-12813 25mg
A16125-100SR-12813 100mg

Popular Products