化工社化工社 化学情報印刷レポート · 研究参考用
5-ニトロオキシンドール
5-ニトロオキシンドール · 5-ニトロ-2-オキシインドール · 5-Nitroindolin-2-one · B71139 · NSC 25199 · NSC 99066 · 5-Nitrooxidole · 5-Nitrooxindole
識別子と物理属性
| CAS No. | 20870-79-5 |
|---|---|
| 分子式 | C8H6N2O3 |
| 平均分子量 | 178.14 g/mol |
| 単同位体質量 | 178.03784205 g/mol |
| SMILES | O=C1Cc2cc([N+](=O)[O-])ccc2N1 |
| InChIKey | JQCGHRDKVZPCRO-UHFFFAOYSA-N |
| PubChem CID | 230366 |
| EC No. | 628-016-9 |
| DTXSID | DTXSID50282253 |
| 現地名 | 5-ニトロオキシンドール |
化学・物理的性質
| XLogP | 1 |
|---|---|
| 極性表面積 | 74.9 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 13 |
| 形式電荷 | 0 |
| 複雑度 | 248 |
| 融点 | 233-236 °C |
| 沸点 | 411.4±45.0 °C(Predicted) |
| 密度 | 1.449±0.06 g/cm3(Predicted) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 12.61±0.20(Predicted) |
| 外観・状態 | solid |
| 色 | Beige |
| InChI | 1S/C8H6N2O3/c11-8-4-5-3-6(10(12)13)1-2-7(5)9-8/h1-3H,4H2,(H,9,11) |
| InChIKey | JQCGHRDKVZPCRO-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc2NC(=O)Cc2c1 |
| CAS データベース | 20870-79-5(CAS DataBase Reference) |
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 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 |
| 税関コード | 2933790090 |
| 危険文句（R） | 36/37/38-43 |
| 危険表示 | Xi |
| hazard_note | Irritant/Keep Cold |
| 安全措置（S） | 26-36/37 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
Reactant for synthesis of 3-[4-(amino/methylsulfonyl)phenyl]methylene-indolin-2-one derivatives as novel COX-1/2 and 5-LOX inhibitorsReactant for preparation of Aurora kinase inhibitorsReactant for synthesis of 3-substituted 2-indolinone RET inhibitorsReactant for synthesis of 4-azachromeno[2,3-b]indol-11(6H)-ones and derivatives as analogs of ellipticineReactant for preparation of [18F]fluorobenzylidene-indolinone as possible tyrosine kinase inhibitor for PET tumor imagingReactant for preparation of 3-substituted indolin-2-ones as neuroprotective and toxic agents