8-Bromo-7-[2-(4-Ethylphenyl)-2-Oxo-Ethyl]-1,3-Dimethyl-Purine-2,6-Dione
[CAS# 96885-28-8]

Identification

• Name: 8-Bromo-7-[2-(4-Ethylphenyl)-2-Oxo-Ethyl]-1,3-Dimethyl-Purine-2,6-Dione
• Synonyms: 8-Bromo-7-[2-(4-Ethylphenyl)-2-Oxo-Ethyl]-1,3-Dimethyl-Purine-2,6-Dione; 8-Bromo-7-[2-(4-Ethylphenyl)-2-Keto-Ethyl]-1,3-Dimethyl-Xanthine; 3,7-Dihydro-8-Bromo-1,3-Dimethyl-7-(2-(4-Ethylphenyl)-2-Oxoethyl)-1H-Purine-2,6-Dione
• Molecular Formula: C₁₇H₁₇BrN₄O₃
• Molecular Weight: 405.25
• CAS Registry Number: 96885-28-8
• SMILES: C1=CC(=CC=C1C(=O)C[N]2C(=NC3=C2C(=O)N(C(=O)N3C)C)Br)CC
• InChI: 1S/C17H17BrN4O3/c1-4-10-5-7-11(8-6-10)12(23)9-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h5-8H,4,9H2,1-3H3
• InChIKey: AWIGUZKVXQXREY-UHFFFAOYSA-N

Properties

• Density: 1.561g/cm³ (Cal.)
• Boiling point: 604.869°C at 760 mmHg (Cal.)
• Flash point: 319.613°C (Cal.)