HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Hydrocarbostyril
HYDROCARBOSTYRIL · 3,4-DIHYDRO-1H-QUINOLIN-2-ONE · 3,4-DIHYDRO-2(1H)-QUINOLINONE · 3,4-Dihydro-2-quinolinone · 1,2,3,4-Tetrahydroquinolin-2-one · 2-OXO-1,2,3,4-TETRAHYDROQUINOLINE · inone · DIHYDROCARBOSTYRIL
Identifikatoren & physikalische Daten
| CAS No. | 553-03-7 |
|---|---|
| Summenformel | C9H9NO |
| Durchschnittliche Molmasse | 147,17 g/mol |
| Monoisotopische Masse | 147,06841391 g/mol |
| SMILES | O=C1CCc2ccccc2N1 |
| InChIKey | TZOYXRMEFDYWDQ-UHFFFAOYSA-N |
| PubChem CID | 64796 |
| ChEMBL | CHEMBL388582 |
| ChEBI | CHEBI:194726 |
| EC No. | 621-863-5 |
| DTXSID | DTXSID40203816 |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 167 |
| Löslichkeit | 15.9 [ug/mL] (The mean of the results at pH 7.4)DMF: 30 mg/ml,DMSO: 30 mg/ml,DMSO:PBS (pH 7.2) (1:6): 0.14 mg/mlSlightly soluble in water. |
| Schmelzpunkt | 165-167 °C (lit.) |
| Siedepunkt | 267.28°C (rough estimate) |
| Dichte | 1.1135 (rough estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 14.76±0.20(Predicted) |
| Farbe | Off-white |
| Merck | 13,4800 |
| InChI | InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11) |
| InChIKey | TZOYXRMEFDYWDQ-UHFFFAOYSA-N |
| SMILES | N1C2=C(C=CC=C2)CCC1=O |
| CAS Datenbank | 553-03-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H317 (97.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 71 reports by companies from 7 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.Not ClassifiedReported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (98.6%)Skin Irrit. 2 (100%)Skin Sens. 1 (97.2%)Eye Irrit. 2 (100%)STOT SE 3 (100%)Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| UN-Transportnummer | 2811 |
| Zollcode | 29337900 |
| R-Sätze (R) | 22-36/37/38-43 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Dihydro-2-(1H)-quinolinone may be employed as medium supplement in the culture medium of Pseudomonas ayucida during enrichment culture experiments. It is used to prepare potent bicyclic peptide deformylase inhibitors with antibacterial effects. It is also used to synthesize substituted iminopiperidines as inhibitors of human nitric oxide synthase isoforms.