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CAS No. : | 135242-93-2 | MDL No. : | MFCD16710296 |
Formula : | C4H7N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WEDYTSQNYJKOPC-UHFFFAOYSA-N |
M.W : | 113.12 | Pubchem ID : | 10351670 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 27.41 |
TPSA : | 50.94 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.59 cm/s |
Log Po/w (iLOGP) : | 0.78 |
Log Po/w (XLOGP3) : | -0.85 |
Log Po/w (WLOGP) : | -0.84 |
Log Po/w (MLOGP) : | -0.98 |
Log Po/w (SILICOS-IT) : | -0.19 |
Consensus Log Po/w : | -0.42 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.4 |
Solubility : | 44.8 mg/ml ; 0.396 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.26 |
Solubility : | 206.0 mg/ml ; 1.82 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.2 |
Solubility : | 72.0 mg/ml ; 0.637 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
85% | With toluene-4-sulfonic acid In chloroform at 20℃; for 4 h; | In the third step, 153.1 g (0.443 mol, 1.0 eq) of N-formyl-2-trityloxyacetamide was added to a 1L three-necked flask with a mechanical stirrer and a thermometer.30.6 g (0.664 mol, 1.5 eq) of methyl hydrazine and 800 mL of chloroform, stirring was started, 1.5 g (8.9 mmol, 0.02 eq) of p-toluenesulfonic acid was added, and the mixture was stirred at room temperature for 4 h. The remaining material in the HPLC control was less than 1percent.225mL2mol/L hydrochloric acid, stirring at room temperature for 2 hours, saturated sodium carbonate solution to adjust the pH value of 6-7, layering, the aqueous layer extracted with chloroform(100mL×2), the organic layer was combined with the solvent under reduced pressure to obtain a crude product, and the crude product was recrystallized from ethanol/water (1:2), suction-filtered and dried.Colorless needle crystals (1-methyl-1H-[1,2,4]triazol-3-yl)-methanol 43.0 g, yield 85percent, purity 97.0percent (HPLC),Mp 73-75°C. |
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