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· · COA & SDS available for every product · Same-day shipping on in-stock items SR12813 - Moligand™ , Agonist of Pregnane X receptor, CAS No.126411-39-0, Agonist of Pregnane X receptor
GRADE & PURITY Moligand™ ? Moligand™ — Aladdin's line of ligands and bioactive small molecules. Use for receptor, pathway, and binding studies needing defined small-molecule tools. Synonyms
CHEBI:77317 | NCGC00165888-01 | 4-(2,2-BIS(DIETHOXYPHOSPHORYL)ETHENYL)-2,6-DITERT-BUTYLPHENOL | SR-12813GW 485801 | [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER | CCG-270273 | SALVIANOLIC ACID B (CO
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Why this grade Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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Storage & shipping Room temperature Ships Check lot-specific COA for exact specifications.
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Quality documents SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
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Literature proof Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
Specifications Synonyms
CHEBI:77317 | NCGC00165888-01 | 4-(2, 2-BIS(DIETHOXYPHOSPHORYL)ETHENYL)-2, 6-DITERT-BUTYLPHENOL | SR-12813GW 485801 | [2-(3, 5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-VINYL]-PHOSPHONIC ACID DIETHLYL ESTER | CCG-270273 | SALVIANOLIC ACID B (CO
Specifications & Purity
Moligand™
Mechanism of action
Agonist of Pregnane X receptor
Names and Identifiers Canonical Smiles CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC IUPAC Name 4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol InChIKey YQLJDECYQDRSBI-UHFFFAOYSA-N 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 Isomeric SMILES CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC Alternate CAS 126411-39-0 PubChem CID 446313 MeSH Entry Terms SR 12813;SR-12813;tetra-ethyl-2,(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonate Molecular Weight 504.5
Documentation 📋 Safety Data Sheet (SDS) Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS → ✅ Certificate of Analysis (COA) Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA → 📊 Datasheet Quick-reference summary of product specifications and applications.
View datasheet → 🔬 Specification Sheet Full quality attributes and acceptance criteria for this grade.
View spec sheet →
Advanced Data Taxonomic Classification Kingdom Organic compounds Superclass Organic acids and derivatives Class Organic phosphonic acids and derivatives Subclass Bisphosphonates Intermediate Tree Nodes Not available Direct Parent Bisphosphonates Alternative Parents Phenylpropanes Phosphonic acid diesters Phenols Phosphonic acid esters Ketene acetals Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Molecular Framework Aromatic homomonocyclic compounds Substituents Phenylpropane - Bisphosphonate - Phosphonic acid diester - Phenol - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Ketene acetal or derivatives - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aromatic homomonocyclic compound Description This compound belongs to the class of organic compounds known as bisphosphonates. These are organic compounds containing two phosphonate groups linked together through a carbon atoms. External Descriptors phenols - organic phosphonate Data sources 1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Molecular Weight 504.500 g/mol XLogP3 5.200 Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 7 Rotatable Bond Count 13 Exact Mass 504.241 Da Monoisotopic Mass 504.241 Da Topological Polar Surface Area 91.300 Ų Heavy Atom Count 33 Formal Charge 0 Complexity 660.000 Isotope Atom Count 0 Defined Atom Stereocenter Count 0 Undefined Atom Stereocenter Count 0 Defined Bond Stereocenter Count 0 Undefined Bond Stereocenter Count 0 The total count of all stereochemical bonds 0 Covalently-Bonded Unit Count 1
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