1,3-Dimethyl-8-Pentyl-7H-Purine-2,6-Dione
[CAS# 35873-41-7]

Identification

• Name: 1,3-Dimethyl-8-Pentyl-7H-Purine-2,6-Dione
• Synonyms: 8-Amyl-1,3-Dimethyl-7H-Purine-2,6-Quinone; 3,7-Dihydro-1,3-Dimethyl-8-Pentyl-1H-Purine-2,6-Dione; 8-Pentyltheophylline
• Molecular Formula: C₁₂H₁₈N₄O₂
• Molecular Weight: 250.30
• CAS Registry Number: 35873-41-7
• SMILES: C(C2=NC1=C(C(N(C(N1C)=O)C)=O)[NH]2)CCCC
• InChI: 1S/C12H18N4O2/c1-4-5-6-7-8-13-9-10(14-8)15(2)12(18)16(3)11(9)17/h4-7H2,1-3H3,(H,13,14)
• InChIKey: KRQCFJVRGKISQO-UHFFFAOYSA-N

Properties

• Density: 1.219g/cm³ (Cal.)
• Boiling point: 474.826°C at 760 mmHg (Cal.)
• Flash point: 240.966°C (Cal.)