8-[2-(3-Chlorophenyl)Ethenyl]-1,3,7-Trimethylpurine-2,6-Dione
[CAS# 148589-13-3]

Identification

• Name: 8-[2-(3-Chlorophenyl)Ethenyl]-1,3,7-Trimethylpurine-2,6-Dione
• Synonyms: 8-[(E)-2-(3-Chlorophenyl)Ethenyl]-1,3,7-Trimethylpurine-2,6-Dione; 8-[(E)-2-(3-Chlorophenyl)Vinyl]-1,3,7-Trimethyl-Purine-2,6-Dione; 8-[2-(3-Chlorophenyl)Vinyl]-1,3,7-Trimethyl-Purine-2,6-Dione
• Molecular Formula: C₁₆H₁₅ClN₄O₂
• Molecular Weight: 330.77
• CAS Registry Number: 148589-13-3
• SMILES: C3=C(/C=C/C1=NC2=C([N]1C)C(=O)N(C(=O)N2C)C)C=CC=C3Cl
• InChI: 1S/C16H15ClN4O2/c1-19-12(8-7-10-5-4-6-11(17)9-10)18-14-13(19)15(22)21(3)16(23)20(14)2/h4-9H,1-3H3/b8-7+
• InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N

Properties

• Density: 1.361g/cm³ (Cal.)
• Boiling point: 559.383°C at 760 mmHg (Cal.)
• Flash point: 292.104°C (Cal.)
• solubility: Soluble to 25 mM in DMSO

References

• (1): R. Frédérick, F. Ooms, N. Castagnoli Jr, J. P. Petzer, J.-F. Feng, M. A. Schwarzschild, C. J. Van der Schyf and J. Wouters. (E)-8-(3-Chlorostyryl)-1,3,7-trimethylxanthine, a caffeine derivative acting both as antagonist of adenosine A2A receptors and as inhibitor of MAO-B, Acta Cryst. (2005). C61, o531-o532