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CAS No. : | 98136-86-8 | MDL No. : | MFCD02663851 |
Formula : | C5H4I2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XDDQGODHCQZZEH-UHFFFAOYSA-N |
M.W : | 345.91 | Pubchem ID : | 40468288 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.08 |
TPSA : | 38.91 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.37 cm/s |
Log Po/w (iLOGP) : | 1.68 |
Log Po/w (XLOGP3) : | 1.47 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 2.64 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.4 |
Solubility : | 0.136 mg/ml ; 0.000394 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.89 |
Solubility : | 4.42 mg/ml ; 0.0128 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.53 |
Solubility : | 0.102 mg/ml ; 0.000296 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
92% | With hydrogenchloride; potassium iodate; potassium iodide In methanol; water at 20℃; for 4 h; | In the reaction flask, 500 mL of methanol was added successively,3000 mL of water, 4-aminopyridine 94.11 g (1.0 mol),Potassium iodide 224.10 g (1.35 mol),Potassium iodate 149.80 g (0.70 mol),20 slowly dropping concentrated hydrochloric acid 160mL,After dripping for 3 hours, the reaction was continued for 1 hour after the dropwise addition, and then a 50 mL aqueous solution of 17.73 g (0.20 mol) of sodium chlorite was added dropwise. After the addition was continued, the reaction was continued for 0.5 hour in a high performance liquid chromatography After the monitoring reaction was completed, the reaction solution was diluted with 4000 mL of water,Add 6000 mg of extractant trichloromethane in three portions,The combined organic phase was washed once with sodium salt containing sodium thiosulfate,Washed with sodium bicarbonate salt once, separated, dried over anhydrous magnesium sulfate,The solvent was withdrawn from the solvent to give the crude product of gray 3,5-diiodo-4-aminopyridine,The crude product was recrystallized from a mixed solvent of ethanol and water to give 318.23 g of a white crystalline solid in a yield of 92.0percent, a |
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