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CAS No. : | 847818-62-6 | MDL No. : | MFCD11183310 |
Formula : | C6H11BN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AWOUMBMZDWJMGM-UHFFFAOYSA-N |
M.W : | 153.98 | Pubchem ID : | 11171100 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.25 |
TPSA : | 58.28 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.28 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | -0.06 |
Log Po/w (WLOGP) : | -1.28 |
Log Po/w (MLOGP) : | -1.01 |
Log Po/w (SILICOS-IT) : | -1.34 |
Consensus Log Po/w : | -0.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.03 |
Solubility : | 14.5 mg/ml ; 0.0939 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.71 |
Solubility : | 29.8 mg/ml ; 0.194 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.45 |
Solubility : | 55.0 mg/ml ; 0.357 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.92 |
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 |
---|---|---|
37.6% | Stage #1: With n-butyllithium In tetrahydrofuran at -78℃; for 1.5 h; Stage #2: With Trimethyl borate In tetrahydrofuran at -10℃; for 2 h; Stage #3: With hydrogenchloride; water In tetrahydrofuran at -10℃; for 0.5 h; |
Example 98.; Preparation of 8-(1-ethyl-propyl)-2,6-dimethyl-3-(l,3,5-trimethyl-7H-pyrazol-4-yl)- imidazo[1,2-b]pyridazine.; A. l,3,5-Trimethylpyrazole-4-boronic acid.; To a dry flask is added 300 mg (1.59 mmol) of 4-bromo-l,3,5-trimethyl pyrazole to 4.0 ml THF. The mixture is cooled to -78°C and leq of n-BuLi (1.6 M) is added via syringe. The mixture is stirred 1.5 hrs, and 0.19ml of trimethylborate (1.08 eq) is added. The reaction mixture is stirred 2 hrs, allowing bath to reach -10°C, then 1.5 ml of 5N HCl is added and stirred 30 minutes longer. The aqueous layer is extracted 3 times with ethyl acetate. The combined organics are dried over MgSO4, filtered, and evaporated to an oil. The oil is dissolved in methanol/methylene chloride and re-evaporated. The residue is triturated with acetone/ethyl acetate then filtered to obtain title compound as a white solid 92.1 mg (37.6percent). 1H-NMR (DMSOd6): .pound.5.92 (s); 3.72 (s, 3H); 2.34 (s, 3H); 2.26 (s, 3H) ppm. |
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