Guaifylline
[CAS# 5634-38-8]

Identification

• Name: Guaifylline
• Synonyms: 3-(2-Methoxyphenoxy)Propane-1,2-Diol; Theophylline; 1H-Purine-2,6-Dione, 3,7-Dihydro-1,3-Dimethyl-, Compd. With 3-(2-Methoxyphenoxy)-1,2-Propanediol (1:1)
• Molecular Formula: C₁₇H₂₂N₄O₆
• Molecular Weight: 378.38
• CAS Registry Number: 5634-38-8
• EINECS: 227-078-0
• SMILES: C2=NC1=C(C(N(C)C(N1C)=O)=O)[NH]2.C3=CC=CC(=C3OCC(CO)O)OC
• InChI: 1S/C10H14O4.C7H8N4O2/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h2-5,8,11-12H,6-7H2,1H3;3H,1-2H3,(H,8,9)
• InChIKey: PVKUHCBHOUMGJN-UHFFFAOYSA-N

Properties

• Boiling point: 356.8°C at 760 mmHg (Cal.)
• Flash point: 169.6°C (Cal.)