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3,3-Dimethyl-1,3-dihydro-indol-2-one
3,3-DiMethyloxindole · Oxindole, 3,3-diMethyl- · 3,3-DIMETHYLINDOLIN-2-ONE · 3,3-dimethyl-2-indolinone · 3,3-dimethyl-3H-indol-2-ol · 2-Indolinone, 3,3-diMethyl- · 3,3-dimethyl-1H-indol-2-one · 3,3-DIMETHYL-1,3-DIHYDRO-INDOL-2-ONE
Identifikatoren & physikalische Daten
| CAS No. | 19155-24-9 |
|---|---|
| Summenformel | C10H11NO |
| Durchschnittliche Molmasse | 161,2 g/mol |
| Monoisotopische Masse | 161,08406397 g/mol |
| SMILES | CC1(C)C(=O)Nc2ccccc21 |
| InChIKey | KEZHRKOVLKUYCQ-UHFFFAOYSA-N |
| PubChem CID | 313100 |
| ChEMBL | CHEMBL1643349 |
| EC No. | 801-797-5 |
| DTXSID | DTXSID20310375 |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 210 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 2.3 |
| Schmelzpunkt | 154.3°C |
| Siedepunkt | 287.51°C (rough estimate) |
| Dichte | 1.078 |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 14.85±0.40(Predicted) |
| Farbe | Yellow |
| InChI | InChI=1S/C10H11NO/c1-10(2)7-5-3-4-6-8(7)11-9(10)12/h3-6H,1-2H3,(H,11,12) |
| InChIKey | KEZHRKOVLKUYCQ-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)C(C)(C)C1=O |
Sicherheit & Vorschriften
| GHS-Einstufung | 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)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Zollcode | 2933998090 |
Anwendungen & Verwendung
Verwenden
3,3-Dimethyloxindole is used as an isoquinolin-1-amine based ROCK-I inhibitors. Also used in the preparation of a P2Y1 antagonists as effacacious antiplatelet agents.