Prulaurasin

Base Information

• Chemical Name: Prulaurasin
• CAS No.: 138-53-4
• Molecular Formula: C14H17 N O6
• Molecular Weight: 295.29
• UNII: 4J1L0618WK
• DSSTox Substance ID: DTXSID801020158
• Nikkaji Number: J21.664J
• Wikidata: Q27893921
• Metabolomics Workbench ID: 46810
• Mol file: 138-53-4.mol

Synonyms:(R)-prunasin;benzeneacetonitrile, alpha-(beta-D-glucopyranosyloxy)-;mandelonitrile-beta-glucoside;prulaurasin;prunasin;prunasin, (R)-isomer;prunasine

Chemical Property of Prulaurasin

Chemical Property:

• Vapor Pressure: 6.2E-12mmHg at 25°C
• Melting Point: 122°C
• Refractive Index: 1.4365 (estimate)
• Boiling Point: 527°Cat760mmHg
• Flash Point: 272.5°C
• PSA: 123.17000
• Density: 1.45g/cm³
• LogP: -0.93222
• XLogP3: -0.7
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 295.10558726
• Heavy Atom Count: 21
• Complexity: 377

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)CO)O)O)O
• Isomeric SMILES: C1=CC=C(C=C1)C(C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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