8-[(E)-2-(3-Chlorophenyl)Vinyl]-1,3,7-Trimethyl-3,7-Dihydro-1H-Purine-2,6-Dione
[CAS# 147700-11-6]

Identification

• Name: 8-[(E)-2-(3-Chlorophenyl)Vinyl]-1,3,7-Trimethyl-3,7-Dihydro-1H-Purine-2,6-Dione
• Synonyms: (E)-8-[2-(3-Chlorophenyl)ethenyl]-3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; [147700-11-6]; 1,2,3,6-Tetrahydropurin-2,6-dione, 1,3,7-trimethyl-8-[2-(3-chlorophenyl)ethenyl]-
• Molecular Formula: C₁₆H₁₅ClN₄O₂
• Molecular Weight: 330.77
• CAS Registry Number: 147700-11-6
• SMILES: CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)Cl
• 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: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 559.4±60.0°C at 760 mmHg (Cal.)
• Flash point: 292.1±32.9°C (Cal.)
• Refractive index: 1.656 (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