Daphnin

Base Information

• Chemical Name: Daphnin
• CAS No.: 486-55-5
• Deprecated CAS: 1329-91-5,22059-07-0
• Molecular Formula: C15H16O9
• Molecular Weight: 340.287
• UNII: K4REW3G17G
• DSSTox Substance ID: DTXSID80197563
• Nikkaji Number: J6.012G
• Wikipedia: Daphnin
• Wikidata: Q5221745
• Metabolomics Workbench ID: 51114
• ChEMBL ID: CHEMBL1879316
• Mol file: 486-55-5.mol

Synonyms:8-hydroxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside;daphnin

Chemical Property of Daphnin

Chemical Property:

• Vapor Pressure: 7.24E-19mmHg at 25°C
• Refractive Index: 1.689
• Boiling Point: 670 °C at 760 mmHg
• Flash Point: 252.4 °C
• PSA: 149.82000
• Density: 1.679 g/cm³
• LogP: -1.32270
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 340.07943208
• Heavy Atom Count: 24
• Complexity: 495

Purity/Quality:

97% ^*data from raw suppliers

Daphnin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C2=C1C=CC(=O)O2)O)OC3C(C(C(C(O3)CO)O)O)O
• Isomeric SMILES: C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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