2,2,5,5-テトラメチルピロリジン-3-カルボアミド
2,2,5,5-テトラメチルピロリジン-3-カルボアミド · 2,2,5,5-テトラメチル-3-ピロリジンカルボアミド · 2,2,5,5-テトラメチル-3-ピロリジンカルボキサミド · 2,2,5,5-テトラメチル-3-プロリンアミド · 2,2,5,5-Tetramethyl-3-prolinamide · 3-CarbaMoyl-2,2,5,5-tetraMethylpyrrolidine · 2,2,5,5-tetramethyl-3-pyrrolidinecarboxamid · 2,2,5,5-TETRAMETHYLPYRROLIDINE-3-CARBOXAMIDE
識別子と物理属性
| CAS No. | 702-96-5 |
|---|---|
| 分子式 | C9H18N2O |
| 平均分子量 | 170.25 g/mol |
| 単同位体質量 | 170.1419132 g/mol |
| SMILES | CC1(C)CC(C(N)=O)C(C)(C)N1 |
| InChIKey | POAGFQOGFRYOFM-UHFFFAOYSA-N |
| PubChem CID | 69708 |
| EC No. | 211-871-3 |
| DTXSID | DTXSID40883556 |
| 現地名 | 2,2,5,5-テトラメチルピロリジン-3-カルボアミド |
化学・物理的性質
| XLogP | 0 |
|---|---|
| 極性表面積 | 55.1 |
| 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 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 209 |
| 融点 | 128-131 °C (lit.) |
| 沸点 | 299.91°C (rough estimate) |
| 密度 | 1.0114 (rough estimate) |
| 屈折率 | 1.4790 (estimate) |
| 溶解度 | soluble in Acetone, Chloroform, Dichloromethane, Ethyl Acetate, Methanol |
| pKa（酸解離定数） | 16.52±0.60(Predicted) |
| 外観・状態 | Solid |
| 色 | Off-White |
| InChI | 1S/C9H18N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h6,11H,5H2,1-4H3,(H2,10,12) |
| InChIKey | POAGFQOGFRYOFM-UHFFFAOYSA-N |
| SMILES | CC1(C)CC(C(N)=O)C(C)(C)N1 |
| CAS データベース | 702-96-5(CAS DataBase Reference) |
| EPAの化学物質情報 | 3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl- (702-96-5) |
化学的特性
Off-White Solid
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 水環境危害等級（WGK） | 3 |
| TSCA 収載状態 | TSCA listed |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| 安全措置（S） | 26-36 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide (cas# 702-96-5) is a compound useful in organic synthesis.
一般的な説明
2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide (2,2,5,5-Tetramethylpyrrolidine-3-carboxamide) is a carboxamide of hydrogenated pyrrole derivative. Its synthesis by the hydrogenation of 2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide has been reported. The antiarrhythmic activity of some of the derivatives of 2,2,5,5-tetramethylpyrrolidine-3-carboxamide has been evaluated.