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Ethyl 1-methyl-2-nitro-1H-imidazole-5-carboxylate
1-methyl-2-nitro-1H-imidazole-5-carboxylate · Ethyl 1-Methyl-2-nitroiMidazole-5-carboxylate · ethyl 3-methyl-2-nitroimidazole-4-carboxylate · Ethyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate · ethyl 1-N-methyl-2-nitro-1H-imidazole-5-carboxylate · Ethyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate-5 · 1H-IMidazole-5-carboxylic acid, 1-Methyl-2-nitro-, ethyl ester
識別子と物理属性
| CAS No. | 39070-13-8 |
|---|---|
| 分子式 | C7H9N3O4 |
| 平均分子量 | 199.16 g/mol |
| 単同位体質量 | 199.05930578 g/mol |
| SMILES | CCOC(=O)c1cnc([N+](=O)[O-])n1C |
| InChIKey | VRARWXJAWCRJCX-UHFFFAOYSA-N |
| PubChem CID | 329608 |
| DTXSID | DTXSID60317247 |
化学・物理的性質
| XLogP | 0.9 |
|---|---|
| 極性表面積 | 89.9 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 3 |
| 重原子数 | 14 |
| 形式電荷 | 0 |
| 複雑度 | 240 |
| 沸点 | 379.2±34.0 °C(Predicted) |
| 密度 | 1.42±0.1 g/cm3(Predicted) |
| 貯蔵条件 | Storage temp. 2-8°C |
| pKa（酸解離定数） | -1.61±0.25(Predicted) |
| InChI | InChI=1S/C7H9N3O4/c1-3-14-6(11)5-4-8-7(9(5)2)10(12)13/h4H,3H2,1-2H3 |
| InChIKey | VRARWXJAWCRJCX-UHFFFAOYSA-N |
| SMILES | C1([N+]([O-])=O)N(C)C(C(OCC)=O)=CN=1 |
用途
使用
Ethyl 3-Methyl-2-nitro-3H-iMidazole-4-carboxylate is a pharmaceutical intermediate compound that can be used in organic synthetic materials or pharmaceutical product preparation.