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CAS No. : | 69696-35-1 | MDL No. : | MFCD13705450 |
Formula : | C6H6BrClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BZQXOFCIHJDLCR-UHFFFAOYSA-N |
M.W : | 221.48 | Pubchem ID : | 12490576 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.67 |
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) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 2.38 |
Log Po/w (XLOGP3) : | 2.66 |
Log Po/w (WLOGP) : | 2.51 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 3.09 |
Consensus Log Po/w : | 2.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.33 |
Solubility : | 0.103 mg/ml ; 0.000465 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.85 |
Solubility : | 0.311 mg/ml ; 0.0014 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.9 |
Solubility : | 0.0277 mg/ml ; 0.000125 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.86 |
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 |
---|---|---|
63% | at 110℃; for 3 h; | b) 5-bromo-4-chloro-2,6-dimethylpyrimidine. A mixture of 5-bromo-2,6- dimethylpyrimidin-4-ol (3.95 g, 19.45 mmol) and phosphorus oxychloride (6 mL, 64.4 mmol) was heated at 1 10 °C for 3h. The solution was concentrated, and water was then added slowly and cautiously to afford a precipitate. The solid was filtered and washed with water, and dried to give the title compound (2.73 g, 63percent). LCMS (ES+) m/e 221 [M+H]+. |
48% | at 110℃; for 18 h; | 5-Bromo-4-chloro-2,6-dimethylpyrimidine (B1.2) (0348) A mixture of B1.1 (134 g, 0.66 mol) in 500 mL of POCl3 was stirred at 110° C. for 18 h. Excess POCl3 was removed under vacuum, the residue was poured into 1000 g crushed ice. Then solid NaHCO3 was added carefully to adjust pH to 8-9. The aqueous was extracted with ethyl acetate (1.5 L×3), and the combined organic layers were washed with brine (1.0 L×2), dried over Na2SO4, concentrated to give the title compound (71 g, 48percent) as a white solid. LC-MS: [M+H]+=223.0. |
48% | at 110℃; for 18 h; | A mixture of B16.2 (134 g, 0.66 mol) in 500 mL of POCl3 was stirred at 110 C for 18 h. Excess POCl3 was removed under vacuum, the residue was poured into 1000 g crushed ice. Then solid NaHCO3 was added carefully to adjust pH to 8-9. The aqueous was extracted with ethyl acetate (1.5 L × 3), and the combined organic layers were washed with brine (1.0 L × 2), dried over Na2SO4, concentrated to give the title compound (71 g, 48percent) as a white solid. LC-MS: [MH]+ = 223. |
48% | at 110℃; for 18 h; | A mixture of BI .1(134 g,0.66 mol) in 500 mL of POd3 was stirred at 110 °C for 18 h. Excess POd3 wasremoved under vacuum, the residue was poured into 1000 g crushed ice. Then solid NaHCO3 was added carefully to adjust pH to 8-9. The aqueous was extracted with ethyl acetate (1 .5 L x 3), and the combined organic layers were washed with brine (1 .0 L x 2), dried over Na2SO4, concentrated to give the title compound (71 g, 48percent) as a white solid. LC-MS: [M+H] = 223.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | Stage #1: With toluene-4-sulfonic acid hydrazide In chloroform at 90℃; for 16 h; Stage #2: at 90℃; for 1.5 h; |
c) 5-bromo-2,4-dimethylpyrimidine. A mixture of 5-bromo-4-chloro-2,6- dimethylpyrimidine (2.73 g, 12.33 mmol), 4-methylbenzenesulfonohydrazide (4.19 mL, 37.0 mmol) and chloroform (40 mL) was heated at 90 °C for 16 hours. The solution was cooled and the solid filtered and washed with chloroform. LCMS revealed this solid (4.75g) was the desired intermediate. A mixture of this solid and 0.94M aqueous sodium carbonate (40 mL, 37.7 mmol) was heated at 90 °C for 1 .5 hours. The cooled solution was extracted with ethyl acetate 3 times, and the combined organics were washed with brine, dried (Na2S04) and concentrated to afford the title compound (1 .17 g, 51 percent) as a tan oil, which crystallized upon standing. LCMS (ES+) m/e 187 [M+H]+. |
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