Isoliquiritin

Base Information

• Chemical Name: Isoliquiritin
• CAS No.: 5041-81-6
• Molecular Formula: C₂₁H₂₂O₉
• Molecular Weight: 418.4
• UNII: 2Y348H1V4W
• DSSTox Substance ID: DTXSID901317746
• Nikkaji Number: J27.434H,J2.434.257C
• Wikidata: Q27151336
• Pharos Ligand ID: TA31GF6YFBBG
• Metabolomics Workbench ID: 26498
• ChEMBL ID: CHEMBL599763
• Mol file: 5041-81-6.mol

Synonyms:4-((1E)-3-(2,4-dihydroxyphenyl)-3-oxo-1-propen-1-yl)phenyl beta-D-glucopyranoside;isoliquiritin;neoisoliquiritin;neoisoliquiritin, (E)-isomer

Chemical Property of Isoliquiritin

Chemical Property:

• Vapor Pressure: 3.26E-23mmHg at 25°C
• Melting Point: 185-186oC
• Refractive Index: 1.706
• Boiling Point: 743.5 °C at 760 mmHg
• PKA: 7.46±0.35(Predicted)
• Flash Point: 263.2 °C
• PSA: 156.91000
• Density: 1.528 g/cm³
• LogP: 0.17260
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 418.12638228
• Heavy Atom Count: 30
• Complexity: 589

Purity/Quality:

99%, ^*data from raw suppliers

Isoliquiritin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=CC(=O)C2=C(C=C(C=C2)O)O)OC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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