8-Butyl-1,3-Dimethyl-7H-Purine-2,6-Dione Hydrochloride
[CAS# 74039-65-9]

Identification

• Name: 8-Butyl-1,3-Dimethyl-7H-Purine-2,6-Dione Hydrochloride
• Synonyms: 8-Butyl-1,3-Dimethyl-7H-Purine-2,6-Quinone Hydrochloride; 8-Butyltheophylline Hydrochloride; Theophylline, 8-Butyl-, Hydrochloride
• Molecular Formula: C₁₁H₁₇ClN₄O₂
• Molecular Weight: 272.73
• CAS Registry Number: 74039-65-9
• SMILES: [H+].C(C1=NC2=C([NH]1)C(=O)N(C(=O)N2C)C)CCC.[Cl-]
• InChI: 1S/C11H16N4O2.ClH/c1-4-5-6-7-12-8-9(13-7)14(2)11(17)15(3)10(8)16;/h4-6H2,1-3H3,(H,12,13);1H
• InChIKey: RPDXLEWRJDWYIP-UHFFFAOYSA-N

Properties

• Boiling point: 468.6°C at 760 mmHg (Cal.)
• Flash point: 237.2°C (Cal.)