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| CAS No.: | 72704-51-9 |
|---|---|
| Name: | (2R,3R,4R,5S)-6-methylaminohexane-1,2,3,4,5-pentol |
| Molecular Structure: | |
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| Formula: | C22H18I6N2O9•C7H17NO5 |
| Molecular Weight: | 1411.07 |
| Synonyms: | 3-[[2-[2-[2-[(3-carboxy-2,4,6-triiodo-phenyl)carbamoylmethoxy]ethoxy]ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid;2-[2-[carboxylatomethyl-[2-(carboxylatomethyl-(carboxymethyl)amino)ethyl]amino]ethyl-(carboxymethyl)amino]acetate;gadolinium(+3) cation;iotroxic acid meglumine salt |
| Safety: | Mildly toxic by several routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of I− and NOx. |
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Chemistry
Empirical Formula of Iotroxate meglumine (CAS NO.72704-51-9): C29H35I6N3O14
Molecular Weight: 1411.0267 g/mol
Flash Point: 521.6 °C
Enthalpy of Vaporization: 143.1 kJ/mol
Boiling Point: 938.8 °C at 760 mmHg
Structure of Iotroxate meglumine (CAS NO.72704-51-9):
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IUPAC Name: 2-[[2-[2-[2-[2-(2-Carboxy-3,5,6-triiodoanilino)-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-3,4,6-triiodobenzoic acid ; (2R,3R,4R,5S)-6-(Methylamino)hexane-1,2,3,4,5-pentol
Canonical SMILES: CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)I)NC(=O)COCCOCCOCC(=O)NC2=C(C(=CC(=C2I)I)I)C(=O)O)C(=O)O)I
Isomeric SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=C(C(=C(C(=C1I)I)NC(=O)COCCOCCOCC(=O)NC2=C(C(=CC(=C2I)I)I)C(=O)O)C(=O)O)I
InChI: InChI=1S/C22H18I6N2O9.C7H17NO5/c23-9-5-11(25)17(27)19(15(9)21(33)34)29-13(31)7-38-3-1-37-2-4-39-8-14(32)30-20-16(22(35)36)10(24)6-12(26)18(20)28;1-8-2-4(10)6(12)7(13)5(11)3-9/h5-6H,1-4,7-8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKey: DELCIEAGWBSQGH-WZTVWXICSA-N
Toxicity Data With Reference
| 1. | scu-rat LD50:78,944 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1. | ||
| 2. | ivn-rat LD50:46,588 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1. | ||
| 3. | ipr-mus LD50:58,374 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1. | ||
| 4. | scu-mus LD50:68,381 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1. | ||
| 5. | ivn-mus LD50:31,355 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1. | ||
| 6. | ivn-rbt LD50:45,698 mg/kg | NIIRDN Drugs in Japan. Ethical Drugs, 6th Edition 1982 6 (1982),APP-1. |
Safety Profile
Mildly toxic by several routes. An experimental teratogen. Experimental reproductive effects. When heated to decomposition Iotroxate meglumine (CAS NO.72704-51-9) emits toxic fumes of I− and NOx.
Specification
Iotroxate meglumine , its cas register number is 72704-51-9. It also can be called Iotroxate methylglucmine salt ; Meglumine iotroxate ; and D-Glucitol, 1-deoxy-1-(methylamino)-, 3,3'-(oxybis(2,1-ethanediyloxy(1-oxo-2,1-ethanediyl)imino))bis(2,4,6-triiodobenzoate) (1:1) (salt) .