4-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzoic acid
[CAS# 85872-58-8]

Identification

• Name: 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzoic acid
• Synonyms: 4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzoic acid; 4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzoic acid; benzoic acid, 4-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-
• Molecular Formula: C₁₄H₁₂N₄O₄
• Molecular Weight: 300.27
• CAS Registry Number: 85872-58-8
• SMILES: CN1C2=C(C(=O)N(C1=O)C)N=C(N2)C3=CC=C(C=C3)C(=O)O
• InChI: 1S/C14H12N4O4/c1-17-11-9(12(19)18(2)14(17)22)15-10(16-11)7-3-5-8(6-4-7)13(20)21/h3-6H,1-2H3,(H,15,16)(H,20,21)
• InChIKey: VOGIMZNURUXDIJ-UHFFFAOYSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 621.9±61.0°C at 760 mmHg (Cal.)
• Flash point: 329.9±33.2°C (Cal.)