Choline theophylline salt
[CAS# 146-71-4]

Identification

• Name: Choline theophylline salt
• Synonyms: 1,3-Dimethyl-7H-Purine-2,6-Dione; 2-Hydroxyethyl-Trimethyl-Ammonium; 1,3-Dimethyl-7H-Purine-2,6-Dione; 2-Hydroxyethyl-Trimethylammonium; 2-Hydroxyethyl-Trimethyl-Ammonium; Theophylline
• Molecular Formula: C₁₂H₂₂N₅O₃
• Molecular Weight: 284.34
• CAS Registry Number: 146-71-4
• SMILES: C([N+](C)(C)C)CO.C1=NC2=C([NH]1)C(=O)N(C(=O)N2C)C
• InChI: 1S/C7H8N4O2.C5H14NO/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;1-6(2,3)4-5-7/h3H,1-2H3,(H,8,9);7H,4-5H2,1-3H3/q;+1
• InChIKey: RIKWPUSWRKPQAB-UHFFFAOYSA-N

Properties

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