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CAS No. : | 6214-64-8 | MDL No. : | MFCD01875049 |
Formula : | C8H10N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 182.18 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.11 |
TPSA : | 72.31 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) : | -6.84 cm/s |
Log Po/w (iLOGP) : | 1.72 |
Log Po/w (XLOGP3) : | 0.8 |
Log Po/w (WLOGP) : | 0.67 |
Log Po/w (MLOGP) : | 0.06 |
Log Po/w (SILICOS-IT) : | 1.02 |
Consensus Log Po/w : | 0.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.62 |
Solubility : | 4.4 mg/ml ; 0.0242 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.9 |
Solubility : | 2.29 mg/ml ; 0.0126 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.95 |
Solubility : | 2.06 mg/ml ; 0.0113 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.9 |
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: |
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* 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% | at 105℃; for 0.5 h; | General procedure: A solution of compound 2 (10 mmol) in phosphorous oxychloride (10 mL) was heated under reflux for 30 min. The resulting reaction mixture was distilled under reduced pressure to remove excess phosphorous oxychloride. Last traces of phosphorous oxychloride were removed by azeotrophic distillation with dry benzene and crude product was purified by column chromatography to afford pure product 3. |
13.18% | at 80℃; for 12 h; Inert atmosphere | To a solution of ethyl 6-methyl-2-oxo-1 2-dihydropyrimidine-5-carboxylate (62 g 340 mmol) stirred under N2 at 20 was added POCl3 (496 g 3233 mmol) slowly. The reaction mixture was stirred at 80 for 12 h. Then the solution was concentrated and distributed between EA and saturated NaHCO3 solution. The combined organic extract was washed with brine dried over Na2SO4 filtered and concentrated. The residue was purified by silica column chromatography (PE/EA 101) . All fractions found to contain product by TLC (PE/EA 101 Rf 0.7) were combined and concentrated to yield a yellow solid of ethyl 2-chloro-4-methylpyrimidine-5-carboxylate (9 g 44.9 mmol 13.18yield) 1H NMR (400 MHz CDCl3) δ 9.01 (s 1H) 4.41 (q J 7.2 Hz 2H) 2.82 (s 3H) 1.41 (t J 7.2 Hz 3H) . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45% | for 2 h; Reflux | A mixture of POCI3 (10ml) and 2-hydroxy-4-methyl-pyrimidine-5-carboxylic acid ethyl ester (Frontier, lg, 5.49mmol) was heated to reflux for 2h. Excess POCI3 and diethyl iso-propylamine were removed by evaporation under vacuum. The residue was partitioned between 10percent NaOH and EtOAc. The organic extract was washed with water and brine, dried over Na2S04, filtered and concentrated to give the desired product (498mg, 45percent yield). |
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