化工社化工社 化学情報印刷レポート · 研究参考用
5-メチル-5-エチルヒダントイン
5-エチル-5-メチル-2,4-イミダゾリジンジオン · 5-エチル-5-メチルヒダントイン · 5-メチル-5-エチルヒダントイン · 5-エチル-5-メチルイミダゾリジン-2,4-ジオン · 5-メチル-5-エチル-2,4-イミダゾリジンジオン · 5-ETHYL-5-METHYLHYDANTOIN · NSC 1020 · 5-ETHYL-5-METHYLIMIDAZOLIDINE-2,4-DIONE
識別子と物理属性
| CAS No. | 5394-36-5 |
|---|---|
| 分子式 | C6H10N2O2 |
| 平均分子量 | 142.16 g/mol |
| 単同位体質量 | 142.07422756 g/mol |
| SMILES | CCC1(C)NC(=O)NC1=O |
| InChIKey | VSJRBQDMBFFHMC-UHFFFAOYSA-N |
| PubChem CID | 82162 |
| ChEMBL | CHEMBL3186277 |
| EC No. | 226-402-8 |
| DTXSID | DTXSID9041368 |
| 現地名 | 5-メチル-5-エチルヒダントイン |
化学・物理的性質
| XLogP | 0.2 |
|---|---|
| 極性表面積 | 58.2 |
| 水素結合供与体数 | 2 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 190 |
| Physical Description | Large CrystalsLiquid |
| Collision Cross Section | 129.7 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID9041368] |
| 融点 | 144-150 ºC |
| 密度 | 1.095±0.06 g/cm3(Predicted) |
| 貯蔵条件 | 2-8°C |
| pKa（酸解離定数） | 8.93±0.10(Predicted) |
| InChI | 1S/C6H10N2O2/c1-3-6(2)4(9)7-5(10)8-6/h3H2,1-2H3,(H2,7,8,9,10) |
| InChIKey | VSJRBQDMBFFHMC-UHFFFAOYSA-N |
| SMILES | CCC1(C)NC(=O)NC1=O |
| EPAの化学物質情報 | 2,4-Imidazolidinedione, 5-ethyl-5-methyl- (5394-36-5) |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| 規制情報 | Chemical: 2,4-Imidazolidinedione, 5-ethyl-5-methyl-2,4-Imidazolidinedione, 5-ethyl-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2,4-Imidazolidinedione, 5-ethyl-5-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711) |
| その他の安全情報 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| RTECS 番号 | MU2070000 |
| 毒性 | LD50 subcutaneous in mouse: 2gm/kg |
| 税関コード | 2933299090 |
| 危険文句（R） | 22 |
| 危険表示 | Xn |
| 危険等級 | Acute Tox. 4 Oral |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
Reactant for synthesis of nociceptin/orphanin FQ analogues