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3-(2-Chlorethyl)(1H,3H)chinazolin-2,4-dion
TIMTEC-BB SBB003327 · LABOTEST-BB LT00440822 · 3-(2-CHLOROETHYL)QUINAZOLIN-2,4-DIONE · 3-(2-CHLORO-ETHYL)-1H-QUINAZOLINE-2,4-DIONE · 3-(2-chloroethyl)(1H,3H)quinazoline-2,4-dione · 3-(2-chloroethyl)quinazoline-2,4(1H,3H)-dione · 3-(2-Chloroethyl)-2,4(1H,3H)-quinazolinedione · 2,4(1H,3H)-Quinazolinedione, 3-(2-chloroethyl)-
Identifikatoren & physikalische Daten
| CAS No. | 5081-87-8 |
|---|---|
| Summenformel | C10H9ClN2O2 |
| Durchschnittliche Molmasse | 224,64 g/mol |
| Monoisotopische Masse | 224,03525521 g/mol |
| SMILES | O=c1[nH]c2ccccc2c(=O)n1CCCl |
| InChIKey | HWFSVCPXNLEACG-UHFFFAOYSA-N |
| PubChem CID | 78766 |
| ChEMBL | CHEMBL159446 |
| EC No. | 225-795-3 |
| DTXSID | DTXSID5057757 |
| Lokaler Name | 3-(2-Chlorethyl)(1H,3H)chinazolin-2,4-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 283 |
| Schmelzpunkt | 195-197 °C (lit.) |
| Dichte | 1.358 |
| Dampfdruck | 0-0Pa at 20-25℃ |
| Brechungsindex | 1.5790 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid:particulate/powder |
| pKa (Säurekonstante) | 12+-.0.20(Predicted) |
| InChI | 1S/C10H9ClN2O2/c11-5-6-13-9(14)7-3-1-2-4-8(7)12-10(13)15/h1-4H,5-6H2,(H,12,15) |
| InChIKey | HWFSVCPXNLEACG-UHFFFAOYSA-N |
| SMILES | ClCCN1C(=O)Nc2ccccc2C1=O |
| LogP (Verteilungskoeffizient) | 1.4 at pH7 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 21-03-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19396 |
| Hazard Classes and Categories | Acute Tox. 4 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335995 |
| R-Sätze (R) | 45-23/24/25-22 |
| Gefahrensymbole | T,Xn |
| Sicherheitshinweise (S) | 53-36/37/39-24/25-23 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
3-(2-Chloroethyl)quinazoline-2,4(1H,3H)-dione is used in preparation of Ketanserin.