1,3-Diethyl-7H-Purine-2,6(1H,3H)-Dione
[CAS# 5169-95-9]

Identification

• Name: 1,3-Diethyl-7H-Purine-2,6(1H,3H)-Dione
• Synonyms: 1,3-Diethyl-7H-Purine-2,6-Quinone; Xanthine, 1,3-Diethyl- (8Ci); 1,3-Diethylxanthine
• Molecular Formula: C₉H₁₂N₄O₂
• Molecular Weight: 208.22
• CAS Registry Number: 5169-95-9
• SMILES: C2=NC1=C(C(N(C(=O)N1CC)CC)=O)[NH]2
• InChI: 1S/C9H12N4O2/c1-3-12-7-6(10-5-11-7)8(14)13(4-2)9(12)15/h5H,3-4H2,1-2H3,(H,10,11)
• InChIKey: GIMNFISWKTZFKJ-UHFFFAOYSA-N

Properties

• Density: 1.317g/cm³ (Cal.)
• Boiling point: 451.162°C at 760 mmHg (Cal.)
• Flash point: 226.655°C (Cal.)