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6-Methoxy-1H-indol
6-METHOXY-1H-INDOLE · SW-62 · SWF-62 · NSC 92517 · AKOS JY2082692 · 6-METHOXYINDOLE · 6-Methoxylindole · METHOXYINDOLE(6-)
Identifikatoren & physikalische Daten
| CAS No. | 3189-13-7 |
|---|---|
| Summenformel | C9H9NO |
| Durchschnittliche Molmasse | 147,17 g/mol |
| Monoisotopische Masse | 147,06841391 g/mol |
| SMILES | COc1ccc2cc[nH]c2c1 |
| InChIKey | QJRWYBIKLXNYLF-UHFFFAOYSA-N |
| PubChem CID | 76659 |
| ChEMBL | CHEMBL1561619 |
| EC No. | 221-689-6 |
| DTXSID | DTXSID30185738 |
| Lokaler Name | 6-Methoxy-1H-indol |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 25 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 138 |
| SpringerMaterials Properties | Chemical shift |
| Löslichkeit | 15.3 [ug/mL] (The mean of the results at pH 7.4)Methanol (Slightly) |
| Schmelzpunkt | 90-92 °C (lit.) |
| Siedepunkt | 105°C 0,2mm |
| Dichte | 1.169±0.06 g/cm3(Predicted) |
| Flammpunkt | 105°C/0.2mm |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 17.22±0.30(Predicted) |
| Aggregatzustand | Shiny Crystals |
| Farbe | White |
| BRN | 116483 |
| InChI | InChI=1S/C9H9NO/c1-11-8-3-2-7-4-5-10-9(7)6-8/h2-6,10H,1H3 |
| InChIKey | QJRWYBIKLXNYLF-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC(OC)=C2)C=C1 |
| CAS Datenbank | 3189-13-7(CAS DataBase Reference) |
| NIST chemische Informationen | Indole, 6-methoxy-(3189-13-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant/Keep Cold |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANT, LIGHT SENSITIVEEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
6-Methoxyindole was used to study the fluorescence of protonated excited-state forms of serotonin and other related compounds in acid. It was used in the preparation of:tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, potential anticancer immunomodulatorindolylindazoles and indolylpyrazolopyridines, interleukin-2 inducible T cell kinase inhibitorsdiindolyloxyindoles, anticancer agentsbenzoylpiperazinyl-indolyl ethane dione derivatives, HIV-1 inhibitors3-aroylindoles as anticancer agentsindolyl and isoquinolinyl anthranilates, PPARδ partial agonistsheteroaryl ketones, VEGFR-2 inhibitors