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(1H,3H)-chinazolin-2,4-dion
ghko · ACEE · ARACHE · N-ACHE · benzouracil · BENZOYLENEUREA · acetylhydrolase · quinazolinedione
Identifikatoren & physikalische Daten
| CAS No. | 86-96-4 |
|---|---|
| Summenformel | C8H6N2O2 |
| Durchschnittliche Molmasse | 162,15 g/mol |
| Monoisotopische Masse | 162,04292743 g/mol |
| SMILES | O=c1[nH]c(=O)c2ccccc2[nH]1 |
| InChIKey | SDQJTWBNWQABLE-UHFFFAOYSA-N |
| PubChem CID | 64048 |
| ChEMBL | CHEMBL421646 |
| ChEBI | CHEBI:198582 |
| EC No. | 201-712-6 |
| DTXSID | DTXSID30235343 |
| Lokaler Name | (1H,3H)-chinazolin-2,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 58,2 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 227 |
| Pestizide | Pesticide -> transformation productEnvironmental transformation -> Pesticide transformation products (metabolite, successor) |
| Löslichkeit | >24.3 [ug/mL] (The mean of the results at pH 7.4)ammonium hydroxide: soluble10mg/mL |
| Schmelzpunkt | 300 °C(lit.) |
| Siedepunkt | 288.82°C (rough estimate) |
| Dichte | 1.3264 (rough estimate) |
| Brechungsindex | 1.5770 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 11.12±0.20(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Grey |
| BRN | 383776 |
| InChI | 1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12) |
| InChIKey | SDQJTWBNWQABLE-UHFFFAOYSA-N |
| SMILES | O=C1NC(=O)c2ccccc2N1 |
| CAS Datenbank | 86-96-4(CAS DataBase Reference) |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29242100 |
| RTECS-Nr. | VA1390000 |
| Sicherheitshinweise (S) | 24/25-22 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzoyleneurea scaffold was used in the synthesis of novel protein geranylgeranyltransferase-I inhibitors. It was used to study the mechanism of inactivation of chymotrypsin and other serine proteases by benzoxazinones.