1,3-Dimethyl-8-(Pyridin-3-Ylmethyl)-7H-Purine-2,6-Dione
[CAS# 28345-99-5]

Identification

• Name: 1,3-Dimethyl-8-(Pyridin-3-Ylmethyl)-7H-Purine-2,6-Dione
• Synonyms: 1,3-Dimethyl-8-(3-Pyridylmethyl)-7H-Purine-2,6-Dione; 1,3-Dimethyl-8-(3-Pyridylmethyl)-7H-Purine-2,6-Quinone; (Pyridyl-3' Methyl)-8 Theophylline [French]
• Molecular Formula: C₁₃H₁₃N₅O₂
• Molecular Weight: 271.28
• CAS Registry Number: 28345-99-5
• SMILES: C1=NC=CC=C1CC2=NC3=C([NH]2)C(=O)N(C(=O)N3C)C
• InChI: 1S/C13H13N5O2/c1-17-11-10(12(19)18(2)13(17)20)15-9(16-11)6-8-4-3-5-14-7-8/h3-5,7H,6H2,1-2H3,(H,15,16)
• InChIKey: LSUBOYQHXPRSGC-UHFFFAOYSA-N

Properties

• Density: 1.387g/cm³ (Cal.)
• Boiling point: 594.859°C at 760 mmHg (Cal.)
• Flash point: 313.56°C (Cal.)