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1,3-Bis(2-chloroethyl)urea
BCU · NSC 36198 · Lomustine Impurity A · Camustine EP Impurity A · Carmustine EP Impurity A · Carmustine impurity A CRS · Caprylic Acid Impurity 17 · n,n'-bis-(2-chloroethyl)urea
Identifikatoren & physikalische Daten
| CAS No. | 2214-72-4 |
|---|---|
| Summenformel | C5H10Cl2N2O |
| Durchschnittliche Molmasse | 185,05 g/mol |
| Monoisotopische Masse | 184,0170183 g/mol |
| SMILES | O=C(NCCCl)NCCCl |
| InChIKey | VBWBRZHAGLZNST-UHFFFAOYSA-N |
| PubChem CID | 95791 |
| ChEMBL | CHEMBL1331 |
| EC No. | 811-761-0 |
| DTXSID | DTXSID40176672 |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 41,1 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 89,6 |
| Schmelzpunkt | 128-129 °C |
| Siedepunkt | 358.2±27.0 °C(Predicted) |
| Dichte | 1.245±0.06 g/cm3(Predicted) |
| Lagerbedingungen | -20°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 12.99±0.46(Predicted) |
| Stabilität | Hygroscopic, Unstable in Solution |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | InChI=1S/C5H10Cl2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10) |
| InChIKey | VBWBRZHAGLZNST-UHFFFAOYSA-N |
| SMILES | N(CCCl)C(NCCCl)=O |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (84.6%): Flammable solid [Danger Flammable solids]P203, P210, P240, P241, P264, P270, P280, P301+P316, P318, P321, P330, P370+P378, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 26 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Sol. 1 (84.6%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 2924190002 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3-Bis(2-chloroethyl)urea is an impurity in the synthesis of Carmustine (C183875), an alkylating and carbamoylating nitrosourea compound. It interacts with DNA, RNA and proteins causing DNA interstrand cross linking which is cytotoxic and leads to apoptotic cell death.