已酮可可碱杂质 基本信息
| 中文名称 | 已酮可可碱杂质 |
|---|---|
| 中文同义词 | 己酮可可碱EP杂质E;已酮可可碱杂质5;己酮可可碱杂质E (EP);已酮可可碱EP杂质E;1,1'-亚甲基双(3,7-二甲基-3,7-二氢-1H-嘌呤-2,6-二酮);己酮可可碱EPE;己酮可可碱杂质02;1,1'-亚甲基双(3,7-二甲基-1H-嘌呤-2,6(3H,7H)-二酮) (己酮可可碱杂质) |
| 英文名称 | 1,1'-Methylene Bis[TheobroMine] |
| 英文同义词 | 1,1'-Methylene Bis[TheobroMine];1,1'-Methylenebis[3,7-dihydro-3,7-diMethyl-1H-purine-2,6-dione;Pentoxifylline EP impurity E;Pentoxifylline Impurity 5(Pentoxifylline EP Impurity E);1-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-3,7-dimethylpurine-2,6-dione;1H-Purine-2,6-dione, 1,1'-methylenebis[3,7-dihydro-3,7-dimethyl-;1,1'-methylenebis(3,7-dimethyl-1H-purine-2,6(3H,7H)-dione);Pentoxifylline Impurity 5（Pentoxifylline EP Impurity A） |
| CAS号 | 77196-87-3 |
| 分子式 | C15H16N8O4 |
| 分子量 | 372.34 |
| EINECS号 | |
| 相关类别 | 杂质对照品;己酮可可碱;Heterocycles;Impurities;Intermediates & Fine Chemicals;Pharmaceuticals |
| Mol文件 | 77196-87-3.mol |
| 结构式 |  |
已酮可可碱杂质 性质
| 熔点 | >300oC (dec.) |
|---|---|
| 沸点 | 727.1±70.0 °C(Predicted) |
| 密度 | 1.69±0.1 g/cm3(Predicted) |
| 储存条件 | Refrigerator |
| 溶解度 | 轻微溶于TFA |
| 形态 | 固体 |
| 酸度系数(pKa) | 0.65±0.70(Predicted) |
| 颜色 | 白色至类白色 |
| InChI | InChI=1S/C15H16N8O4/c1-18-5-16-10-8(18)12(24)22(14(26)20(10)3)7-23-13(25)9-11(17-6-19(9)2)21(4)15(23)27/h5-6H,7H2,1-4H3 |
| InChIKey | JQLBZHMVLVGVBB-UHFFFAOYSA-N |
| SMILES | C(N1C(=O)C2=C(N(C)C1=O)N=CN2C)N1C(=O)C2=C(N(C)C1=O)N=CN2C |