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| IUPAC Name: | 5-amino-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide |
| Description: | Used as an intermediate in the industrial preparation of non-ionic X-ray contrast agents such as Iohexol (I729500), Ioversol (I737000), Ioxilan (I737500), Iopamidol (I735600). |
| Molecular Weight: | 705.02 |
| Molecular Formula: | C14H18I3N3O6 |
| Canonical SMILES: | C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)NCC(CO)O)I |
| InChI: | InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26) |
| InChI Key: | KAEGSAWWVYMWIQ-UHFFFAOYSA-N |
| Boiling Point: | 684.911 °C at 760 mmHg |
| Melting Point: | >180 °C (dec.) |
| Purity: | 98 % |
| Density: | 2.386 g/cm3 |
| Solubility: | Soluble in DMSO, Methanol |
| Appearance: | White to off-white solid |
| Storage: | Store at -20 °C, under inert atmosphere |
| MDL: | MFCD08063355 |
| LogP: | 0.61160 |
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