8-[2-(3-氯苯基)乙烯基]-1,3,7-三甲基嘌呤-2,6-二酮
[CAS# 148589-13-3]

基本信息

• 产品名称: 8-[2-(3-氯苯基)乙烯基]-1,3,7-三甲基嘌呤-2,6-二酮
• 英文名: 8-[2-(3-Chlorophenyl)Ethenyl]-1,3,7-Trimethylpurine-2,6-Dione
• 别名: 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
• 分子式: C₁₆H₁₅ClN₄O₂
• 分子量: 330.77
• CAS 登录号: 148589-13-3
• 分子行输入简码 SMILES: C3=C(/C=C/C1=NC2=C([N]1C)C(=O)N(C(=O)N2C)C)C=CC=C3Cl
• 国际化学标识码 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+
• 国际化学标识检索码 InChIKey: WBWFIUAVMCNYPG-BQYQJAHWSA-N

物理化学性质

• 密度: 1.361g/cm³ （计算值）
• 沸点: 559.383°C at 760 mmHg （计算值）
• 闪点: 292.104°C （计算值）
• 溶解度: Soluble to 25 mM in DMSO

参考文献

• (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