1,3-Dimethyl-8-[(2-Nitrophenyl)Methyl]-7H-Purine-2,6-Dione
[CAS# 73908-81-3]

Identification

• Name: 1,3-Dimethyl-8-[(2-Nitrophenyl)Methyl]-7H-Purine-2,6-Dione
• Synonyms: 1,3-Dimethyl-8-(2-Nitrobenzyl)-7H-Purine-2,6-Quinone; 8-(O-Nitrobenzyl)Theophylline; Theophylline, 8-(O-Nitrobenzyl)-
• Molecular Formula: C₁₄H₁₃N₅O₄
• Molecular Weight: 315.29
• CAS Registry Number: 73908-81-3
• SMILES: C3=C(CC1=NC2=C([NH]1)C(=O)N(C(=O)N2C)C)C(=CC=C3)[N+]([O-])=O
• InChI: 1S/C14H13N5O4/c1-17-12-11(13(20)18(2)14(17)21)15-10(16-12)7-8-5-3-4-6-9(8)19(22)23/h3-6H,7H2,1-2H3,(H,15,16)
• InChIKey: BPBTWJFRRRBRGJ-UHFFFAOYSA-N

Properties

• Density: 1.472g/cm³ (Cal.)
• Boiling point: 620.1°C at 760 mmHg (Cal.)
• Flash point: 328.825°C (Cal.)