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10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid
HP-DO3A · DesgadoliniuM Gadoteridol · Gadoteridol Related CoMpound A · 10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetic acid · 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)- · 1,4,7-Tris(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane · 2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecan-1- · 2,2',2''-[10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl]triacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 120041-08-9 |
|---|---|
| Summenformel | C17H32N4O7 |
| Durchschnittliche Molmasse | 404,5 g/mol |
| Monoisotopische Masse | 404,22709936 g/mol |
| SMILES | CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 |
| InChIKey | IQUHNCOJRJBMSU-UHFFFAOYSA-N |
| PubChem CID | 60715 |
| ChEBI | CHEBI:37387 |
| DTXSID | DTXSID20275657 |
Chemische & physikalische Eigenschaften
| XLogP | -8,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 145 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 11 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 488 |
| Arzneimittel | Pharmaceuticals |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28) |
| InChIKey | IQUHNCOJRJBMSU-UHFFFAOYSA-N |
| SMILES | N1(CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)CC(O)C |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Zollcode | 2942000000 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Desgadolinium Gadoteridol is an impurity in the synthesis of Gadoteridol (G125900), which is used an MRI contrast chelating agent.