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CAS No. : | 1072946-45-2 | MDL No. : | MFCD11053810 |
Formula : | C7H10BClFNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HOFYPLPXUYJZCR-UHFFFAOYSA-N |
M.W : | 205.42 | Pubchem ID : | 46738904 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 50.86 |
TPSA : | 66.48 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 : | Yes |
Log Kp (skin permeation) : | -7.13 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.59 |
Log Po/w (WLOGP) : | 0.03 |
Log Po/w (MLOGP) : | 0.49 |
Log Po/w (SILICOS-IT) : | -0.71 |
Consensus Log Po/w : | 0.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.69 |
Solubility : | 4.15 mg/ml ; 0.0202 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.56 |
Solubility : | 5.66 mg/ml ; 0.0276 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.61 |
Solubility : | 5.08 mg/ml ; 0.0247 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.79 |
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 |
---|---|---|
86% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; caesium carbonate In 1,4-dioxane; water at 120℃; | F.4.II.a PREPARATION OF (4-(2,7-ΟΙΜΕΤΗΥΕ-27Ζ-ΙΝΟΑΖΟΕ-4-ΥΕ)-2- FLUOROPHENYL)METHAN AMINE [00483] To a flask containing a magnetic stir bar was added [(4-(aminomethyl)-3-fluoro- phenyl)boronic acid hydrochloride (200.0 mg, 0.98 mmol, 1.0 eq.), followed by 1,4-dioxane (5.0 mL) and H20 (0.5 mL). To this mixture were added 4-bromo-2,7-dimethyl-2H-indazole (265 mg, 1.18 mmol, 1.2 eq.), cesium carbonate (1.28 g, 3.92 mmol, 4.0 eq.), and PdCl2(dppf)-CH2Cl2 (40.0 mg, 0.049 mmol, 0.05 eq.). The reaction mixture was stirred at 120 °C overnight before cooling to room temperature and quenching with saturated aqueous NH4CI solution (5.0 mL). The product was extracted with CH2CI2 (3x). The organic layers were combined, dried over Na2S04, and concentrated in vacuo. The residue was purified by flash chromatography on silica gel to provide the title compounds as an oil (229 mg, 86%). XH NMR (400 MHz, CDC13) δ 8.03 (s, 1H), 7.41 (d, J= 5.9 Hz, 2H), 7.33 (m, 1H), 7.12 (m, 1H), 7.06 (d, J= 7.0 Hz, 1H), 4.25 (s, 3H), 3.97 (s, 2H), 2.66 (d, J= 8.0 Hz, 3H), 1.90 (br s, 2H); ES-MS [M+l] : 270.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium carbonate In 1,4-dioxane; water at 140℃; for 2h; Sealed tube; Inert atmosphere; Microwave irradiation; | 2 7 -( 4-Aminomethyl-3-fluoro-phenyl)-1,3-dihydro-imidazo[ 4,5-b ]pyridin-2-one (Step 2) To a 5 mL microwave vial was added, 4-(aminomethyl)-3-fluorophenylboronic acid,hcl (0.00 mol; 1.20 eq.; 363.43 mg), Pd(dppf)*DCM (0.00 mol; 0.10 eq.; 120.40 mg), andPotassium Carbonate (0.00 mol; 3.00 eq.; 611.26 mg). The vial was sealed and evacuated/backfilled with nitrogen 3 times. Next was added dioxane (5.00 ml) and water (0.50 ml). The vial wasevacuated/back filled with nitrogen 3 times. The reaction stirred at 140°C in the microwave for 2hours. The reaction was partially concentrated and diluted with 4 ml DMSO. The reactionmixture was filtered and purified via prep HPLC with 0.1% NH40H modified mobile phaseusing a gradient of 5-40% CH3CN/Water to give 7-(4-Aminomethyl-3-fluoro-phenyl)-1,3-dihydro-imidazo[4,5-b]pyridin-2-one (117.00 mg; 30%). MS: m/z = 259 [M+H]+ |
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