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CAS No. : | 60166-93-0 | MDL No. : | MFCD00867931 |
Formula : | C17H22I3N3O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XQZXYNRDCRIARQ-LURJTMIESA-N |
M.W : | 777.09 | Pubchem ID : | 65492 |
Synonyms : |
B-15000;SQ-13396;Niopam;Isovue;Gastromiro
|
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 8.0 |
Molar Refractivity : | 134.74 |
TPSA : | 188.45 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -12.76 cm/s |
Log Po/w (iLOGP) : | 0.65 |
Log Po/w (XLOGP3) : | -2.42 |
Log Po/w (WLOGP) : | -1.21 |
Log Po/w (MLOGP) : | -0.2 |
Log Po/w (SILICOS-IT) : | 2.32 |
Consensus Log Po/w : | -0.17 |
Lipinski : | 3.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -2.42 |
Solubility : | 2.96 mg/ml ; 0.00381 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.0 |
Solubility : | 78.2 mg/ml ; 0.101 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.96 |
Solubility : | 0.0844 mg/ml ; 0.000109 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | at 8 - 20℃; for 10 h; | 680 g of S-(-)-5-((2-acetyloxy)-1-oxopropyl)amino)-2,4,6-triiodo-1,3-benzendicarboxylic acid dichloride (prepared as described in WO 96/37460) are dissolved in 1360 g of dimethylacetamide at room temperature and after cooling at 15°C [Solution A ]. 181 g of 2-ammino-1,3-propanediol purified with the method described in the previous Example 1 are dissolved in 1360 g of dimethylacetamide and added to the solution A in one hour at 8-15°C whilst stirring. The reaction is completed after ten hours at room temperature. The reaction mixture is concentrated at 100°C at 10 mbar until 98percent of the solvent is distilled. 1700 g of water are added to the residue and the solution is purified using the method described in WO 97/30735.Yield on dry Iopamidol: 94percent Contents of by-products determined with HPLC method (according to the method described in USP XXIII-NF, 1996, V°suppl.) = 0.11percent The by-product N-[2-hydroxy-1-(hydroxymethyl)ethyl]-- N'-(2,3-dihydroxypropyl)-5-(2-hydroxy-1-oxopropyl)-2,4,6-triiodo-1,3-benzenedicarboxamide, coming from isoserinol, is under the detection limit. No presence of other by-products derived from 3-amino-1,2-propanediol are detected (see as ref. Pharmeuropa, 6, 343-345, 19949. |
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