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Indol-3-ylmethylketon
1-(1H-INDOL-3-YL)ETHANONE · AI3-51299 · SBB003977 · NSC 47180 · NSC 58084 · 01220_FLUKA · A9750_SIGMA · BRN 0122579
Identifikatoren & physikalische Daten
| CAS No. | 703-80-0 |
|---|---|
| Summenformel | C10H9NO |
| Durchschnittliche Molmasse | 159,18 g/mol |
| Monoisotopische Masse | 159,06841391 g/mol |
| SMILES | CC(=O)c1c[nH]c2ccccc12 |
| InChIKey | VUIMBZIZZFSQEE-UHFFFAOYSA-N |
| PubChem CID | 12802 |
| ChEMBL | CHEMBL553944 |
| ChEBI | CHEBI:231280 |
| EC No. | 211-875-5 |
| DTXSID | DTXSID10220570 |
| Lokaler Name | Indol-3-ylmethylketon |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 190 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 188-192 °C (lit.) |
| Siedepunkt | 284.68°C (rough estimate) |
| Dichte | 1.1202 (rough estimate) |
| Brechungsindex | 1.6070 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSODichloromethaneMethanol |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 15.38±0.30(Predicted) |
| Farbe | Yellow to light brown |
| BRN | 122579 |
| InChI | 1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3 |
| InChIKey | VUIMBZIZZFSQEE-UHFFFAOYSA-N |
| SMILES | CC(=O)c1c[nH]c2ccccc12 |
| CAS Datenbank | 703-80-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(1h-indol-3-yl)-(703-80-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Ethanone, 1-(1H-indol-3-yl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339990 |
| RTECS-Nr. | OB4520000 |
| Sicherheitshinweise (S) | 22-24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Reactant for preparation of:• ;Indole derivatives as antitumor agents1• ;Endothelin-1 antagonists2• ;Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities3• ;Inhibitors of hepatitis C NS3/4A serine protease4• ;Antibacterial agens against MDR Staphylococcus aureus strains5• ;Antimalarial agents6• ;Anti-bovine viral diarrhea virus (BVDV) agents7• ;HIV-1 integrase inhibitors8• ;Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release9