7-(beta-Hydroxyethyl)-8-(3'-pyridylmethyl)theophylline
[CAS# 28345-96-2]

Identification

• Name: 7-(beta-Hydroxyethyl)-8-(3'-pyridylmethyl)theophylline
• Synonyms: 7-(2-Hydroxyethyl)-1,3-Dimethyl-8-(3-Pyridylmethyl)Purine-2,6-Dione; 7-(2-Hydroxyethyl)-1,3-Dimethyl-8-(3-Pyridylmethyl)Xanthine; (Hydroxy-2'' Ethyl)-7 (Pyridyl-3' Methyl)-8 Theophylline [French]
• Molecular Formula: C₁₅H₁₇N₅O₃
• Molecular Weight: 315.33
• CAS Registry Number: 28345-96-2
• SMILES: C3=C(CC1=NC2=C([N]1CCO)C(=O)N(C(=O)N2C)C)C=CC=N3
• InChI: 1S/C15H17N5O3/c1-18-13-12(14(22)19(2)15(18)23)20(6-7-21)11(17-13)8-10-4-3-5-16-9-10/h3-5,9,21H,6-8H2,1-2H3
• InChIKey: VHTUHGNVVZPWGO-UHFFFAOYSA-N

Properties

• Density: 1.43g/cm³ (Cal.)
• Boiling point: 611.986°C at 760 mmHg (Cal.)
• Flash point: 323.918°C (Cal.)