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CAS No. : | 1260850-70-1 | MDL No. : | MFCD11520885 |
Formula : | C6H5BrN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PBRMNGMQOGOTHS-UHFFFAOYSA-N |
M.W : | 213.04 | Pubchem ID : | 56763822 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.09 |
TPSA : | 56.21 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) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 1.33 |
Log Po/w (XLOGP3) : | 1.0 |
Log Po/w (WLOGP) : | 1.08 |
Log Po/w (MLOGP) : | 1.18 |
Log Po/w (SILICOS-IT) : | 0.45 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.855 mg/ml ; 0.00402 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.77 |
Solubility : | 3.62 mg/ml ; 0.017 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.21 |
Solubility : | 1.3 mg/ml ; 0.00612 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.33 |
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 |
---|---|---|
55% | With tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; ethanol; water; at 100.0℃; for 4.0h; | 3-bromoimidazo[l,2-b]pyridazin-6-amine (1.8 g, 7.0 mmol), 2-fluorophenylboronic acid (1.33 g,7.0 mmol), Cs2C03 (4.57 g, 14.0 mmol) and Pd[PPh3]4 (0.4 g,0.35 mmol) were dissolved in a mixture solvent (dioxane:water:ethanol = 4: 1 : 10 drops). The reaction was stirred at 100 C for about 4 h. The mixture was purified on a silica gel column to give 3- (2-fluorophenyl)imidazo[l,2-b]pyridazin-6-amine (1.05 g,55%). MS (ESI) calcd for |
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