Theophyllol
[CAS# 8002-89-9]

Identification

• Name: Theophyllol
• Synonyms: Sodium Theophylline Acetate; Sodium 1,3-Dimethyl-7H-Purine-2,6-Dione Ethanoate; Theophylline, Compd. With Sodium Acetate (1:1)
• Molecular Formula: C₉H₁₁N₄NaO₄
• Molecular Weight: 262.20
• CAS Registry Number: 8002-89-9
• SMILES: C1=NC2=C([NH]1)C(=O)N(C(=O)N2C)C.CC([O-])=O.[Na+]
• InChI: 1S/C7H8N4O2.C2H4O2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-2(3)4;/h3H,1-2H3,(H,8,9);1H3,(H,3,4);/q;;+1/p-1
• InChIKey: JDYRVPRLEPMNDB-UHFFFAOYSA-M

Properties

• Boiling point: 454.1°C at 760 mmHg (Cal.)
• Flash point: 228.4°C (Cal.)