8-(2-Cyclohexylethyl)-1,3-Dimethyl-7H-Purine-2,6(1H,3H)-Dione
[CAS# 5426-90-4]

Identification

• Name: 8-(2-Cyclohexylethyl)-1,3-Dimethyl-7H-Purine-2,6(1H,3H)-Dione
• Synonyms: 8-(2-Cyclohexylethyl)-1,3-Dimethyl-7H-Purine-2,6-Quinone; 8-(.Beta.-Cyclohexylethyl)Theophylline; Nsc14399
• Molecular Formula: C₁₅H₂₂N₄O₂
• Molecular Weight: 290.36
• CAS Registry Number: 5426-90-4
• SMILES: C(C1=NC2=C([NH]1)C(N(C)C(N2C)=O)=O)CC3CCCCC3
• InChI: 1S/C15H22N4O2/c1-18-13-12(14(20)19(2)15(18)21)16-11(17-13)9-8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,16,17)
• InChIKey: VKORYKNVGDXUOK-UHFFFAOYSA-N

Properties

• Density: 1.219g/cm³ (Cal.)
• Boiling point: 524.972°C at 760 mmHg (Cal.)
• Flash point: 271.293°C (Cal.)