HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-Nitroindolin
NSC 80658 · CCRIS 3302 · 6-Nitroindzole · 6-nitro-indolin · 6-NITROINDOLINE · 6-NITROINDOLINE, 98+% · 6-Nitroindoline, 98% 5GR · 6-NITRO-2,3-DIHYDROINDOLE
Identifikatoren & physikalische Daten
| CAS No. | 19727-83-4 |
|---|---|
| Summenformel | C8H8N2O2 |
| Durchschnittliche Molmasse | 164,16 g/mol |
| Monoisotopische Masse | 164,0585775 g/mol |
| SMILES | O=[N+]([O-])c1ccc2c(c1)NCC2 |
| InChIKey | LTNYDSMDSLOMSM-UHFFFAOYSA-N |
| PubChem CID | 29757 |
| ChEMBL | CHEMBL167986 |
| EC No. | 243-257-6 |
| DTXSID | DTXSID90173393 |
| Lokaler Name | 6-Nitroindolin |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 190 |
| Schmelzpunkt | 67-69 °C (lit.) |
| Siedepunkt | 291.62°C (rough estimate) |
| Dichte | 1.2739 (rough estimate) |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | Crystalline Powder or Crystals |
| pKa (Säurekonstante) | 3.39±0.20(Predicted) |
| Farbe | Orange or red |
| BRN | 156434 |
| InChI | 1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2 |
| InChIKey | LTNYDSMDSLOMSM-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc2CCNc2c1 |
| CAS Datenbank | 19727-83-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (13%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (13%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (91.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (13%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (13%)Skin Irrit. 2 (91.3%)Eye Irrit. 2 (91.3%)STOT SE 3 (89.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339900 |
| RTECS-Nr. | NM1950000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#00607, |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
• ;Reactant for preparation of 2-[(2,3-Dihydro-1H-indol-1-yl)methyl]melatonin analogs as novel MT2-selective melatonin receptor antagonists1• ;Reactant for synthesis of isoindigo and azaisoindigo glycosides as anticancer agents2• ;Reactant for preparation of arylfurancarboxamides with Nav1.8 voltage-gated Na channel blocking/analgesic activities3• ;Reactant for preparation of bicyclic benzamides as 5-HT1 receptor agonists4• ;Reactant for preparation of antiarrhythmic benzopyrans5• ;Reactant for preparation of 5-HT2C/2B receptor antagonists6