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CAS No. : | 1245506-61-9 | MDL No. : | MFCD22394135 |
Formula : | C6H7ClN2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GBQFWSOESDYTPU-UHFFFAOYSA-N |
M.W : | 158.59 | Pubchem ID : | 71306242 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 38.5 |
TPSA : | 35.01 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) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 2.11 |
Log Po/w (XLOGP3) : | 1.54 |
Log Po/w (WLOGP) : | 1.45 |
Log Po/w (MLOGP) : | 0.28 |
Log Po/w (SILICOS-IT) : | 1.95 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.07 mg/ml ; 0.00674 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.88 |
Solubility : | 2.07 mg/ml ; 0.013 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.77 |
Solubility : | 0.269 mg/ml ; 0.00169 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
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 |
---|---|---|
54% | With iron(III)-acetylacetonate In 2-methyltetrahydrofuran; 1-methyl-pyrrolidin-2-one at 0℃; for 0.5 h; Inert atmosphere | To a solution of 2,4-dichloro-5-methoxypyrimidine (1 g, 5.59 mmol) in tetrahydrofuran (32.2 mL) / Nmethyl-2-pyrrolidone (2.424 mL) was added ferric acetylacetonate (0.197 g, 0.559 mmol) and themixture was cooled to 0 °C under nitrogen. Then methylmagnesium bromide (2.62 mL, 8.38 mmol,3.2 M in MeTHF) was added dropwise. The mixture was stirred for 30 mm under nitrogen at 0 °C. The reaction was quenched with saturated aqueous NH4CI solution (10 mL) and the mixture allowedwarm to rt. Diethyl ether was added, the layers were separated and the aqueous layer was further extracted with diethyl ether (4 x 15 mL). The combined organic extracts were dried over a hydrophobic frit and concentrated in vacuo to give an orange oil. The crude product was loaded indichloromethane (3 mL) and purified on a silica cartridge (25 g) using a gradient of 0-30percent cyclohexane/AcOEt over 10 CV. The appropriate fractions were combined and the solvent evaporated in vacuo to give the product as a white solid (475 mg, 3.00 mmol, 54percent).LCMS (2 mm Formic): Rt = 0.64 mi [MH] = 159. |
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