化工社化工社 化学情報印刷レポート · 研究参考用
5-(Hydroxymethyl)pyrrolidin-2-one
pyroglutamol · DL-Pyroglutaminol · 5-hydroxymethyl-pyrrolidine-2-one · 2-Pyrrolidinone,5-(hydroxyMethyl)- · 5-(HYDROXYMETHYL)PYRROLIDIN-2-ONE(WX640368) · (5S)-5-(hydroxyMethyl)tetrahydro-1H-2-pyrrolone
識別子と物理属性
| CAS No. | 62400-75-3 |
|---|---|
| 分子式 | C5H9NO2 |
| 平均分子量 | 115.13 g/mol |
| 単同位体質量 | 115.06332853 g/mol |
| SMILES | O=C1CCC(CO)N1 |
| InChIKey | HOBJEFOCIRXQKH-UHFFFAOYSA-N |
| PubChem CID | 558359 |
| EC No. | 819-910-1 |
| DTXSID | DTXSID10339752 |
化学・物理的性質
| XLogP | -1 |
|---|---|
| 極性表面積 | 49.3 |
| 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 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 103 |
| 融点 | 87 °C |
| 沸点 | 185-187 °C(Press: 4 Torr) |
| 密度 | 1.153±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 14.35±0.10(Predicted) |
| InChI | InChI=1S/C5H9NO2/c7-3-4-1-2-5(8)6-4/h4,7H,1-3H2,(H,6,8) |
| InChIKey | HOBJEFOCIRXQKH-UHFFFAOYSA-N |
| SMILES | N1C(CO)CCC1=O |
安全性と法規制
| GHS 分類 | WarningH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%) |
| 危険有害性情報 | コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H315 |
用途
使用
5-(hydroxymethyl)-2-Pyrrolidinone is a building block and an analog of Pramanicin which induces apoptosis in human colon cancer cells. 5-(hydroxymethyl)-2-Pyrrolidinone is also available with specified stereochemistry (P997525, H948310).