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CAS No. : | 1012343-72-4 | MDL No. : | MFCD11520886 |
Formula : | C10H11BrN4O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZHDRUVUETRNEBZ-UHFFFAOYSA-N |
M.W : | 283.13 | Pubchem ID : | 56763823 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 66.41 |
TPSA : | 42.66 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 2.34 |
Log Po/w (XLOGP3) : | 1.43 |
Log Po/w (WLOGP) : | 0.95 |
Log Po/w (MLOGP) : | 1.56 |
Log Po/w (SILICOS-IT) : | 1.03 |
Consensus Log Po/w : | 1.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.85 |
Solubility : | 0.403 mg/ml ; 0.00142 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.93 |
Solubility : | 3.32 mg/ml ; 0.0117 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.75 |
Solubility : | 0.507 mg/ml ; 0.00179 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.64 |
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 |
---|---|---|
93% | at 155℃; for 3 h; | 3-Bromo-6-chloroimidazo[1,2-b]pyridazine (50.0 mg, 0.215 mmol), morpholine (70.0 mg, 0.803 mmol) and t-butyl alcohol (0.5 mL) were heated at 155° C. for 3 hours. Water (2.0 mL) was then added to the reaction mixture. After 15 minutes of additional stirring, tan solids were filtered and washed with water. Evaporation under high vacuum gave 3-bromo-6-morpholin-4-yl-imidazo[1,2-b]pyridazine as tan solids (47 mg, 75percent).MS (ESI (+)m/z): 282.56 (M+H+) |
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