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CAS No. : | 40155-34-8 | MDL No. : | MFCD14155890 |
Formula : | C6H5BrN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LYNSTNYSMCKCSS-UHFFFAOYSA-N |
M.W : | 217.02 | Pubchem ID : | 52988070 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 41.01 |
TPSA : | 52.08 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) : | -7.25 cm/s |
Log Po/w (iLOGP) : | 1.58 |
Log Po/w (XLOGP3) : | 0.53 |
Log Po/w (WLOGP) : | 1.03 |
Log Po/w (MLOGP) : | -0.09 |
Log Po/w (SILICOS-IT) : | 1.41 |
Consensus Log Po/w : | 0.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.79 |
Solubility : | 3.51 mg/ml ; 0.0162 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.19 |
Solubility : | 13.9 mg/ml ; 0.0638 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.59 |
Solubility : | 0.56 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.16 |
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 |
---|---|---|
36% | With potassium phosphate; trans-N,N'-dimethylcyclohexane-1,2-diamine; copper(I) bromide; In toluene; at 110℃; for 16h; | The preparation of methyl 6-(6-bromo-lH-indazol-l-yl)pyrazine-2-carboxylate was similar to that of (6-(4-bromo-6-((4-methoxybenzyl)oxy)- lH-indazol- l-yl)pyridin-2-yl)methanol (Example 352, Step 4) to give 1.1 g as a yellow solid, Y: 36%. ESI-MS (M+H)+: 333.0. 1H NMR (400 MHz, CDC13) delta: 9.61 (s, 1H), 9.21 (s, 1H), 9.17 (s, 1H), 8.28 (s, 1H), 7.71 (d, J = 8.4 Hz, 1H), 7.52 (dd, J = 8.4, 1.2 Hz, 1H), 4.15 (s, 3H). |
36% | With potassium phosphate; copper(l) iodide; cis-N,N'-dimethyl-1,2-diaminocyclohexane; In toluene; at 110℃; for 16h; | A mixture of <strong>[79762-54-2]6-bromo-1H-indazole</strong> (79762-54-2) (3.2 g, 16.3 mmol, 1.0 eq), (6-bromopyridin-2-yl)methanol (33674-96-3) (3.66 g, 19.6 mmol, 1.2 eq), CuT (620 mg, 3.26 mmol,0.2 eq), K3P04 (6.9 g, 32.6 mmol, 2.0 eq) and N,N?-Dimethyl-cyclohexane-1,2-diamine (61798-24-1) (930 mg, 6.52 mmol, 0.4 eq) in 1,4-dioxane (50 mL) was stirred at 110C for 16 h. After concentration, the residue was purified by silica gel chromatography using PE/EA (3/1) as eluent to give (6-(6-bromo-1H-indazol-1-yl)pyridin-2-yl)methanol;_The preparation of methyl 6-(6-bromo- 1 H-indazol- 1 -yl)pyrazine-2-carboxylate was similar to that of (6-(6-bromo-1H-indazol-1-yl)pyridin-2-yl)methanol (Example 1, Step 7) togive 1.1 g as a yellow solid, Y: 36%. ESI-MS (M+H): 333.0. ?H NMR (400 MHz, CDC13) (5:9.61 (s, 1H), 9.21 (s, 1H), 9.17 (s, 1H), 8.28 (s, 1H), 7.71 (d, J= 8.4 Hz, 1H), 7.52 (dd, J= 8.4,1.2 Hz, 1H), 4.15 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29% | With bis-triphenylphosphine-palladium(II) chloride; potassium carbonate; In 1,4-dioxane; water; for 3.0h;Reflux; | A mixture of <strong>[1361110-63-5]4-(2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)morpholine</strong> (CAS Number; 1361110-63-5; 3.73 g, 11.5 mmol), methyl 6-bromopyrazine-2-carboxylate (2.5 g, 11.5 mmol) bis(triphenylphosphine)palladium(II)dichloride (0.4 g, 0.575 mmol), potassium carbonate (4.78 g, 34.6 mmol) in water (20 mL) and 1,4-dioxane (60 mL) was heated at reflux for 3 h. The solvent was removed by evaporation to give a brown precipitate. To this was added 2M sodium hydroxide (100 mL) and the mixture was stirred at rt for 10 min then then washed with DCM. The aqueous phase was acidified to pH 5 with precipitation then was extracted with DCM. The organic phase was dried and evaporated to give 6-(3-chloro-4-morpholino-phenyl)pyrazine-2-carboxylic acid (1.07 g, 29%) as a brown solid. m/z ES+ [M+H]+ 320; 1H NMR (400 MHz, DMSO-d6) d 13.84 (s, 1H), 9.46 (s, 1H), 9.10 (s, 1H), 8.46- 8.03 (m, 2H), 7.31 (d, J = 8.5 Hz, 1H), 3.91- 3.61 (m, 4H), 3.25- 2.96 (m, 4H), 2.96- 2.73 (m, 1H), 1.07 (s, 2H) |
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