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CAS No. : | 3438-55-9 | MDL No. : | MFCD00234032 |
Formula : | C5H4BrClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | COSNNPGRFRGVPC-UHFFFAOYSA-N |
M.W : | 207.46 | Pubchem ID : | 4077921 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 39.71 |
TPSA : | 25.78 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) : | -5.96 cm/s |
Log Po/w (iLOGP) : | 1.97 |
Log Po/w (XLOGP3) : | 2.26 |
Log Po/w (WLOGP) : | 2.2 |
Log Po/w (MLOGP) : | 1.33 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 2.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.04 |
Solubility : | 0.188 mg/ml ; 0.000905 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.44 |
Solubility : | 0.757 mg/ml ; 0.00365 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.51 |
Solubility : | 0.0635 mg/ml ; 0.000306 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.58 |
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 |
---|---|---|
79% | at 20℃; for 1 h; | Sodium methoxide (25 wtpercent solution in methanol, 1.83 mL, 16.0 mmol) was added to a solution of 5-bromo-4-chloro-6-methylpyrimidine (1.85 g, 8.92 mmol) in methanol (50 mL) and the reaction was stirred at ambient temperature for 1 hour. The reaction was quenched by the addition of pH 7 buffer. The majority of the methanol was removed under reduced pressure. The aqueous portion was diluted with water and was extracted with diethyl ether three times. The combined organic extracts were washed with brine, dried over Na2S04, filtered and concentrated to afford 5- bromo-4-methoxy-6-methylpyrimidine (1.43 g, 79percent). 1H NMR (CDC13, 400 MHz): 8 8.48 (s, 1H); 4.00 (s, 3H); 2.54 (s, 3H). MS (ES) 204(M+1). |
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