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CAS No. : | 1196151-53-7 | MDL No. : | MFCD13190200 |
Formula : | C5H3BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HKGHXDMQMSAZSQ-UHFFFAOYSA-N |
M.W : | 202.99 | Pubchem ID : | 72212645 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 36.69 |
TPSA : | 63.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.06 cm/s |
Log Po/w (iLOGP) : | 0.75 |
Log Po/w (XLOGP3) : | 0.67 |
Log Po/w (WLOGP) : | 0.94 |
Log Po/w (MLOGP) : | -0.43 |
Log Po/w (SILICOS-IT) : | 1.01 |
Consensus Log Po/w : | 0.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.9 |
Solubility : | 2.56 mg/ml ; 0.0126 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 5.45 mg/ml ; 0.0268 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.88 |
Solubility : | 2.65 mg/ml ; 0.0131 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.03 |
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 |
---|---|---|
95% | With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; N,N-dimethyl-formamide; at 120.0℃; for 0.333333h;Sealed tube; Microwave irradiation; | A mixture of <strong>[1196151-53-7]6-bromopyrazine-2-carboxylic acid</strong> (404 mg, 1.99 mmol), 2-(4- fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)benzofuran-3-carboxamide (1 g, 1.99 mmol), 2M sodium carbonate (4 ml, 8 mmol), Bis(triphenylphosphine)palladium(II) dichloride (70 mg, 0.1 mmol) was suspended in DME (7 ml), DMF (2 ml), water (3 ml) and EtOH (2 ml) in a sealed tube and heated in a microwave oven at 120C for 20 min.. Then concentrated under vacuum, applied onto Prep HPLC and eluted with H20 (0.1%TFA) and Acetonitrile(0.1%TFA). This resulted in 0.96g (95 %) of 6-(2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(N- methylmethylsulfonamido)benzofuran-5-yl)pyrazine-2-carboxylic acid as a white solid. LC-MS (ES, m/z) C23H19FN406S: 498; Found: 499 [M+H]+. |
95% | With bis-triphenylphosphine-palladium(II) chloride; sodium carbonate; In 1,2-dimethoxyethane; ethanol; water; N,N-dimethyl-formamide; at 120.0℃; for 0.333333h;Sealed tube; Microwave irradiation; | Example 21 Preparation of Compound 297 Step A-Synthesis of Intermediate Compound Int-21a A mixture of <strong>[1196151-53-7]6-bromopyrazine-2-carboxylic acid</strong> (404 mg, 1.99 mmol), 2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzofuran-3-carboxamide (1 g, 1.99 mmol), 2M sodium carbonate (4 ml, 8 mmol), Bis(triphenylphosphine)palladium(II) dichloride (70 mg, 0.1 mmol) was suspended in DME (7 ml), DMf (2 ml), water (3 ml) and EtOH (2 ml) in a sealed tube and heated in a microwave oven at 120 C. for 20 min. Then concentrated under vacuum, applied onto Prep HPLC and eluted with H2O (0.1% TFA) and Acetonitrile (0.1% TFA). This resulted in 0.96 g (95%) of 6-(2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(N-methylmethylsulfonamido)benzofuran-5-yl)pyrazine-2-carboxylic acid as a white solid. LC-MS (ES, m/z) C23H19FN4O6S: 498. Found: 499 [M+H]+. |
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