1-Methoxyphaseollidin

Base Information

• Chemical Name: 1-Methoxyphaseollidin
• CAS No.: 65428-13-9
• Molecular Formula: C21H22O5
• Molecular Weight: 354.4
• DSSTox Substance ID: DTXSID601111460
• Nikkaji Number: J991.031J
• Wikidata: Q105349888
• Metabolomics Workbench ID: 124267
• ChEMBL ID: CHEMBL1726462
• Mol file: 65428-13-9.mol

Synonyms:1-methoxyphaseollidin

Chemical Property of 1-Methoxyphaseollidin

Chemical Property:

• Boiling Point: 521.7±50.0 °C(Predicted)
• PKA: 9.15±0.20(Predicted)
• PSA: 68.15000
• Density: 1.270±0.06 g/cm3(Predicted)
• LogP: 4.22480
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 354.14672380
• Heavy Atom Count: 26
• Complexity: 531

Purity/Quality:

HPLC≥98% ^*data from raw suppliers

1-Methoxyphaseollidin 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C(=CC(=C4)O)OC)O)C
• Isomeric SMILES: CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C(=CC(=C4)O)OC)O)C