8-(4-Hydroxybutyl)-1,3-Dimethyl-7H-Purine-2,6-Dione
[CAS# 35873-44-0]

Identification

• Name: 8-(4-Hydroxybutyl)-1,3-Dimethyl-7H-Purine-2,6-Dione
• Synonyms: 8-(4-Hydroxybutyl)-1,3-Dimethyl-7H-Purine-2,6-Quinone; 8-(4-Hydroxybutyl)Theophylline; Theophylline, 8-(4-Hydroxybutyl)-
• Molecular Formula: C₁₁H₁₆N₄O₃
• Molecular Weight: 252.27
• CAS Registry Number: 35873-44-0
• SMILES: C(C1=NC2=C([NH]1)C(N(C(N2C)=O)C)=O)CCCO
• InChI: 1S/C11H16N4O3/c1-14-9-8(10(17)15(2)11(14)18)12-7(13-9)5-3-4-6-16/h16H,3-6H2,1-2H3,(H,12,13)
• InChIKey: NIAMBTSPHJKHDH-UHFFFAOYSA-N

Properties

• Density: 1.354g/cm³ (Cal.)
• Boiling point: 541.276°C at 760 mmHg (Cal.)
• Flash point: 281.154°C (Cal.)