SR12813 - Moligand™ , Agonist of Pregnane X receptor, CAS No.126411-39-0, Agonist of Pregnane X receptor

CAS: 126411-39-0 Cat. No.: S613692 Fórmula: C24H42O7P2 Peso molecular: 504.5 PubChem CID: 446313
Disponível para encomenda
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
Storage
Room temperature
Size
Alemanha (EU)
USA*
Price
Qty
5mg
S613692-5mg
Sob encomenda · 8–12 semanas

991,74€

1158,34€
Gravar 166,61 € (14.38%)
25mg
S613692-25mg
Sob encomenda · 8–12 semanas

1488,09€

1737,13€
Gravar 249,04 € (14.34%)
Enter a quantity for the sizes you want to add.
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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

Sinónimos
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
Especificações e pureza
Moligand™
Condições de armazenamento de armazenamento
Room temperature
Grau
Moligand™
Tipo de ação
AGONIST
Mecanismo de ação
Agonist of Pregnane X receptor
Nomes e identificadores
Sorrisos canónicosCCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
InChIKeyYQLJDECYQDRSBI-UHFFFAOYSA-N
INCHI1S/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
SMILES isoméricas CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
CAS alternativo 126411-39-0
PubChem CID 446313
Termos de entrada MeSH SR 12813;SR-12813;tetra-ethyl-2,(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonate
Peso molecular 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

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClasseOrganic phosphonic acids and derivatives
SubclassBisphosphonates
Intermediate Tree Nodes Not available
Direct ParentBisphosphonates
Alternative Parents Phenylpropanes  Phosphonic acid diesters  Phenols  Phosphonic acid esters  Ketene acetals  Organopnictogen compounds  Organophosphorus compounds  Organic oxides  Hydrocarbon derivatives  
Molecular FrameworkAromatic 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
DescriçãoThis 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
Estrutura 3D
Modelo de Estrutura Química Interativa





Alvos associados (humanos)
NR1I2 Tchem Nuclear receptor subfamily 1 group I member 2 (3 Activities)
Activity TypeActivity Value -log(M)Mechanism of ActionActivity ReferencePublications (PubMed IDs)
ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HMGCR Tclin HMG-CoA reductase (2475 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
VDR Tclin Vitamin D receptor (26531 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CSNK1D Tchem Casein kinase I delta (4546 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NR1I2 Tchem Pregnane X receptor (6667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U2OS (164939 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK293 (82097 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BRPF1 Tchem Peregrin (2217 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HEK-293T (167025 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alvos associados (não humanos)
Mapk1 MAP kinase ERK2 (650 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rorc Nuclear receptor ROR-gamma (89407 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mecanismos de ação
Certificados(CoA,COO,BSE/TSE e Mapa de Análise)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Propriedades químicas e físicas
Peso molecular504.500 g/mol
XLogP35.200
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass504.241 Da
Monoisotopic Mass504.241 Da
Topological Polar Surface Area91.300 Ų
Heavy Atom Count33
Formal Charge0
Complexity660.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Calculadoras de soluções
Revisões

Avaliações dos Clientes

Perguntas frequentes

What is Moligand??
Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.
How should this product be stored?
Store at room temperature.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 126411-39-0, the molecular formula is C24H42O7P2, and the molecular weight is 504.5 g/mol. InChIKey YQLJDECYQDRSBI-UHFFFAOYSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.

Need help choosing the grade?

Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.

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