8-[(E)-2-(1,3-Benzodioxol-5-Yl)Ethenyl]-1,3-Dipropyl-7H-Purine-2,6-Dione
[CAS# 151539-61-6]

Identification

• Name: 8-[(E)-2-(1,3-Benzodioxol-5-Yl)Ethenyl]-1,3-Dipropyl-7H-Purine-2,6-Dione
• Synonyms: 8-[(E)-2-(1,3-Benzodioxol-5-Yl)Vinyl]-1,3-Dipropyl-7H-Purine-2,6-Dione; 8-[(E)-2-(1,3-Benzodioxol-5-Yl)Vinyl]-1,3-Dipropyl-7H-Purine-2,6-Quinone; (E)-8-(3,4-Methylenedioxystyryl)-1,3-Dipropylxanthine Hydrate
• Molecular Formula: C₂₀H₂₂N₄O₄
• Molecular Weight: 382.42
• CAS Registry Number: 151539-61-6
• SMILES: C2=C1OCOC1=CC=C2/C=C/C3=NC4=C([NH]3)C(N(C(N4CCC)=O)CCC)=O
• InChI: 1S/C20H22N4O4/c1-3-9-23-18-17(19(25)24(10-4-2)20(23)26)21-16(22-18)8-6-13-5-7-14-15(11-13)28-12-27-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22)/b8-6+
• InChIKey: ROSVNDDXKKNTFG-SOFGYWHQSA-N

Properties

• Density: 1.34g/cm³ (Cal.)
• Boiling point: 618.296°C at 760 mmHg (Cal.)
• Flash point: 327.734°C (Cal.)