4-니트로인다논
4-니트로인다논 · 4-nitro-2,3-dihydro-1H-inden-1-one · 4-Nitroindanone · Einecs 246-367-2 · 4-Nitro-1-Indanone · 4-Nitroindan-1-one · 2,3-Dihydro-4-nitroinden-1-one · 4-nitro-2,3-dihydroinden-1-one
식별자 및 물리적 특성
| CAS No. | 24623-25-4 |
|---|---|
| 분자식 | C9H7NO3 |
| 평균 분자량 | 177.16 g/mol |
| 단동위원소 질량 | 177.04259308 g/mol |
| SMILES | O=C1CCc2c1cccc2[N+](=O)[O-] |
| InChIKey | QIIWEVWPOBNGLP-UHFFFAOYSA-N |
| PubChem CID | 90563 |
| ChEMBL | CHEMBL146241 |
| EC No. | 246-367-2 |
| DTXSID | DTXSID90179370 |
| 현지명 | 4-니트로인다논 |
화학 및 물리적 성질
| XLogP | 1.5 |
|---|---|
| 극성 표면적 | 62.9 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 246 |
| 녹는점 | 104-105 °C |
| 끓는 점 | 332.9±31.0 °C(Predicted) |
| 밀도 | 1.396±0.06 g/cm3(Predicted) |
| 저장 조건 | Sealed in dry,Room Temperature |
| InChI | InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2 |
| InChIKey | QIIWEVWPOBNGLP-UHFFFAOYSA-N |
| SMILES | C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)CC1 |
안전 및 규제
| GHS 분류 | WarningH302 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 관세 코드 | 2914790090 |
| 위험 등급 | IRRITANT |
용도
개요
4-Nitroindanone (4-Nitro-1-indanone) is an important chemical reagent used as a raw material in organic synthesis for the preparation of other cyclic compounds. In biology, it can inhibit the cysteine protease thioredoxin reductase and also interacts with cardiac potassium channels and is cytotoxic to human erythrocytes. In a rat model of atrial fibrillation, 4-nitro-1-indanone was found to have antiarrhythmic properties.
용도
4-Nitroindanone is a versatile building block, capable of undergoing microwave-assisted oxidation to form ninhydrins. 4-Nitroindanone also has pharmaceutical relevance, as its thiosemicarbazone derivative has anti-Trypanosoma cruzi properties.