4-[2,2-Bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol

Base Information

• Chemical Name: 4-[2,2-Bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
• CAS No.: 126411-39-0
• Molecular Formula: C24H42 O7 P2
• Molecular Weight: 504.5336
• Hs Code.: 29319090
• UNII: 6Q7MN2PVB9
• DSSTox Substance ID: DTXSID90332221
• Nikkaji Number: J746.005H
• Wikidata: Q27088861
• Pharos Ligand ID: NHD21C97GU83
• Metabolomics Workbench ID: 148912
• ChEMBL ID: CHEMBL458767
• Mol file: 126411-39-0.mol

Synonyms:SR 12813;SR-12813;tetra-ethyl-2,(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonate

Chemical Property of 4-[2,2-Bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol

Chemical Property:

• Vapor Pressure: 8.02E-13mmHg at 25°C
• Melting Point: 119-121℃
• Boiling Point: 552.6°Cat760mmHg
• Flash Point: 288°C
• PSA: 110.91000
• Density: 1.117g/cm³
• LogP: 7.81780
• Storage Temp.: Store at +4°C
• Solubility.: DMSO: ≥10 mg/mL
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 504.24057767
• Heavy Atom Count: 33
• Complexity: 660

Purity/Quality:

98%,99%, ^*data from raw suppliers

SR 12813 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
• Uses: SR 12813 is a pregnane X receptor (PXR, NR 112) agonist.