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CAS No. : | 64224-65-3 | MDL No. : | MFCD09754103 |
Formula : | C5H3ClN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AXGQUUGCTSWSMC-UHFFFAOYSA-N |
M.W : | 158.54 | Pubchem ID : | 20029396 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 34.0 |
TPSA : | 63.08 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) : | -6.78 cm/s |
Log Po/w (iLOGP) : | 0.76 |
Log Po/w (XLOGP3) : | 0.69 |
Log Po/w (WLOGP) : | 0.83 |
Log Po/w (MLOGP) : | -0.2 |
Log Po/w (SILICOS-IT) : | 0.97 |
Consensus Log Po/w : | 0.61 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.64 |
Solubility : | 3.67 mg/ml ; 0.0231 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.59 |
Solubility : | 4.06 mg/ml ; 0.0256 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.63 |
Solubility : | 3.72 mg/ml ; 0.0234 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-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 |
---|---|---|
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride at 50℃; for 8h; Cooling ice; | 6 To a mixture of N2 -methyl-5-trifluoromethylpyridine- 2,3-diamine (2.65 g) , WSC (2.66 g) , 4-dimethylaminopyridine (0.10 g), THF (10 ml), and pyridine (10 ml), 5- chloropyrimidine-4-carboxylic acid was added under ice- cooling, and the reaction mixture was stirred at 50 °C for 8 hours. After standing to cool the reaction mixture to room temperature, to the reaction mixture, saturated aqueous sodium hydrogen carbonate solution was added, and extracted with ethyl acetate. The organic layer was dried over sodium sulfate, and concentrated under reduced pressure. The residue was subjected to silica gel column chromatography to give 1.77 g of 5-chloro-N- (2-methylamino- 5-trifluoromethyl-pyridin-3-yl ) -pyrimidine-4-carboxamide .5-chloro-N- (2-methylamino-5-trifluoromethyl-pyridin-3- -pyrimidine-4-carboxamide :1 H-N R (CDC13) δ : 9.47-9.39 (lH,m), 9.19 (lH,s), 9.00 (lH,s), 8.39 (lH,s), 7.89 (lH,s), 5.02-4.88 (lH,m), 3.10 (3H,d) . |
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