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CAS No. : | 1159977-65-7 | MDL No. : | MFCD12198219 |
Formula : | C6H4BrN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CFUOULAGZMUPNF-UHFFFAOYSA-N |
M.W : | 198.02 | Pubchem ID : | 56698917 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 40.69 |
TPSA : | 30.19 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) : | -6.55 cm/s |
Log Po/w (iLOGP) : | 1.84 |
Log Po/w (XLOGP3) : | 1.35 |
Log Po/w (WLOGP) : | 1.49 |
Log Po/w (MLOGP) : | 1.35 |
Log Po/w (SILICOS-IT) : | 1.2 |
Consensus Log Po/w : | 1.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.58 |
Solubility : | 0.516 mg/ml ; 0.0026 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.59 |
Solubility : | 5.14 mg/ml ; 0.0259 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.533 mg/ml ; 0.00269 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.05 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
100% | at 80℃; for 16 h; | To a solution of 6-bromopyridazin-3-amine (3.48 g, 20 mmol) in EtOH/H2O (5/1, 180 mL) was added 2-bromo-1,1-diethoxyethane (11.8 g, 60 mmol), followed by p-toluenesulphonic acid (20.6 mg, 0.12 mmol). The mixture was stirred at 80° C. for 16 hours and then concentrated in vacuo. The resulted solid was washed with H2O (4 mL), collected by filtration, and dried in a vacuum oven overnight at 40° C. to give the title compound as a gray solid (3.9 g, 100percent). MS (ESI, pos. ion) m/z: 198.1 [M+H]+; 1H NMR (400 MHz, CDCl3): δ 8.71 (d, J=9.6 Hz, 1H), 8.44 (d, J=1.6 Hz, 1H), 8.33 (d, J=1.9 Hz, 1H), 7.97 (d, J=9.6 Hz, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79.63% | at 80℃; for 7 h; | A 3-amino-6-bromopyridazine (34.8 g, 200 mmol), a 40percent aqueous chloroacetaldehyde solution (58.8, 300 mmol) and 200 mL (158 g) of ethanol were added to a 1000 mL one- The mixture in the reaction flask was stirred at 80 ° C for 7 hours. After the reaction was completed, the mixture was neutralized to pH = 8 with saturated NaHCO 3 solution and added with 400 mL of ethyl acetate. The organic phase was separated and the aqueous phase was extracted with ethyl acetate (2 × 300 mL). The combined organic phase was washed with 200 mL of water and Washed with 200 mL saturated brine, dried over anhydrous Na2SO4, filtered to remove the drying agent, the filtrate was evaporated to remove the solvent to give a tan solid, the tan solid ethyl acetate: n-hexane mixed solution was yellow crystals, yield 79.63 percent. |
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