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1-苄基-5-苯基巴比妥酸
1-苄基-5-苯基巴比妥 · 1-苯基-5-苯基巴比妥酸 · 1-苄基-5-苯基巴比妥酸 · 1-苄基-5-苯基丙二酰脲 · 1-苄基-5-苯基巴比妥酸, 98+% · 5-苯基-1-(苯基甲基)-2,4,6(1H,3H,5H)-嘧啶三酮 · 1-BENZYL-5-PHENYLBARBITURIC ACID · 1-Benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
标识与物理属性
| CAS No. | 72846-00-5 |
|---|---|
| 分子式 | C17H14N2O3 |
| 平均分子量 | 294.3 g/mol |
| 单同位素质量 | 294.10044231 g/mol |
| SMILES | O=C1NC(=O)N(Cc2ccccc2)C(=O)C1c1ccccc1 |
| InChIKey | KCWWCWMGJOWTMY-UHFFFAOYSA-N |
| PubChem CID | 166340 |
| EC No. | 276-940-2 |
| DTXSID | DTXSID10888290 |
| 中文名 | 1-苄基-5-苯基巴比妥酸 |
化学与物理性质
| XLogP | 2.2 |
|---|---|
| 极性表面积 | 66.5 |
| 氢键供体 | 1 |
| 氢键受体 | 3 |
| 可旋转键 | 3 |
| 重原子 | 22 |
| 形式电荷 | 0 |
| 复杂度 | 451 |
| 熔点 | 163-165°C |
| 密度 | 1.304±0.06 g/cm3(Predicted) |
| pKa（酸度系数） | 4.29±0.20(Predicted) |
| 溶解性 | Soluble in acetone. Slightly soluble in water. |
| InChI | InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22) |
| InChIKey | KCWWCWMGJOWTMY-UHFFFAOYSA-N |
| SMILES | C1(=O)N(CC2=CC=CC=C2)C(=O)C(C2=CC=CC=C2)C(=O)N1 |
| LogP（油水分配系数） | 2.3 at 20℃ |
| CAS 数据库 | 72846-00-5(CAS DataBase Reference) |
| EPA化学物质信息 | 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- (72846-00-5) |
安全与法规
| GHS 分类 | This chemical does not meet GHS hazard criteria for 11.1% (5 of 45) of reports.DangerH301 (84.4%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| 法规信息 | Status: Active Update: 08-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/275661-Benzyl-5-phenylbarbituric acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 3 (84.4%) |
| TSCA 清单状态 | TSCA listed |
| 安全说明（S） | 22-24/25-45 |
| 危险品标志 | T |
| 危险类别码（R） | 25 |
用途与应用
用途
医药中间体