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CAS No. : | 1083168-93-7 | MDL No. : | MFCD11855973 |
Formula : | C14H20BNO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AAGCRUBARZVHFE-UHFFFAOYSA-N |
M.W : | 293.12 | Pubchem ID : | 46739267 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 78.48 |
TPSA : | 66.88 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.0 |
Log Po/w (WLOGP) : | 1.18 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 1.29 |
Consensus Log Po/w : | 1.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.86 |
Solubility : | 0.4 mg/ml ; 0.00137 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.03 |
Solubility : | 0.273 mg/ml ; 0.000931 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.82 |
Solubility : | 0.0443 mg/ml ; 0.000151 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.18 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
15% | With potassium acetate In N,N-dimethyl-formamide at 80℃; | AH. Methyl 2-methoxy-5-(4 A5,5-tetramethyl- 1 ,3 ,2-dioxaborolan-2- <n="105"/>vDnicotinate; To a dry flask was added methyl 5-bromo-2-methoxynicotinate (0.5 g, 2.0 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (0.61 g, 2.4 mmol), and Pd(dppf)Cl2 (82 mg, 0.10 mmol). Potassium acetate (0.6 g, 6.0 mmol) was weighed directly into the flask. The flask was then evacuated and back filled with N2. Anhydrous N,N- dimethylformamide (10.0 mL) was added and the reaction was heated at 80 0C in an oil bath overnight. The reaction mixture was evaporated to dryness. The residue was dissolved in ethyl acetate (10 mL) and washed with water (1OmL). The organics were dried over sodium sulfate and evaporated to dryness. The resulting material was purified by silica gel chromatography (eluting with 0-70percent ethyl acetate in hexanes) to yield the product (0.36 g, 72percent). ESI-MS m/z calc. 249.11, found 250.3 (MW+1)+. Retention time 1.84 minutes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70.9% | With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 65℃; | 2C: Methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate : A degassed solution of methyl 5-bromo-2-methoxynicotinate (1.25 g, 5.08 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaboi lane) (1.806 g, 7.11 mmol), potassium acetate (0.773 g, 7.87 mmol) and PdCl2(dppf)-CH2Cl2 adduct (0.332 g, 0.406 mmol) in dioxane (15 mL) was heated to 65 C with vigorous mixing ON. The reaction mixture was concentrated onto Celite and purified by flash chomatography utilizing a 40 g ISCO column, eluting with 0-90% EtOAc in hexanes. Concentration of the pure fractions afforded methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate (1.111 g, 3.60 mmol, 70.9 % yield). MSESI m/z 294.1 (M+H) |
15% | With potassium acetate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In N,N-dimethyl-formamide; at 80℃; | AH. Methyl 2-methoxy-5-(4 A5,5-tetramethyl- 1 ,3 ,2-dioxaborolan-2- <n="105"/>vDnicotinate; To a dry flask was added methyl 5-bromo-2-methoxynicotinate (0.5 g, 2.0 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(l,3,2-dioxaborolane) (0.61 g, 2.4 mmol), and Pd(dppf)Cl2 (82 mg, 0.10 mmol). Potassium acetate (0.6 g, 6.0 mmol) was weighed directly into the flask. The flask was then evacuated and back filled with N2. Anhydrous N,N- dimethylformamide (10.0 mL) was added and the reaction was heated at 80 0C in an oil bath overnight. The reaction mixture was evaporated to dryness. The residue was dissolved in ethyl acetate (10 mL) and washed with water (1OmL). The organics were dried over sodium sulfate and evaporated to dryness. The resulting material was purified by silica gel chromatography (eluting with 0-70% ethyl acetate in hexanes) to yield the product (0.36 g, 72%). ESI-MS m/z calc. 249.11, found 250.3 (MW+1)+. Retention time 1.84 minutes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; at 120℃; for 0.2h;microwave irradiation; | BX. 6-(l-(2,2-difluorobenzor(iiri,31dioxol-5-yl)cvclopropanecarboxamido)-6'- methoxy-N,N,3-trimethyl-2,3'-bipyridine-5'-carboxamide; Step a: Methyl 6-(l-(2, 2-difluorobenzofdJfl, 3]dioxol-5- yl)cyclopropanecarboxamido)-6'-methoxy-3-methyl-2, 3 '-bipyridine-5 '-carboxylate; To N-(6-chloro-5-methylpyridin-2-yl)-l-(2,2-difluorobenzo[(/][l,3]dioxol-5- yl)cyclopropanecarboxamide (0.26 g, 0.7 mmol) in 1 ,2-dimethoxyethane (7 mL) was added methyl 2-methoxy-5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)nicotinate (0.25 g, 0.86 mmol), tetrakis(triphenylphosphine)palladium (O) (42 mg, 0.04 mmol), and 2 M sodium carbonate (0.70 mL, 1.4 mmol). The reaction mixture was irradiated in the microwave at 120 0C for twenty minutes. The reaction mixture was diluted with ethyl acetate (5mL) and washed with water (5mL). The organics were dried over sodium sulfate and evaporated to dryness. The crude reaction mixture was purified by silica gel chromatography (eluting with 0-100% ethyl acetate in hexanes) to yield the product (0.29 g, 81%). ESI-MS m/z calc. 497.45, found 498.3 (M+l)+. Retention time 2.14 minutes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In water; N,N-dimethyl-formamide; at 65℃; for 4h;Inert atmosphere; | Step 1 : Preparation of methyl 5-(6-chloro-2-(4-fluorophenyl)-3- (methylcarbamoyl)furo [2,3 -b]pyridin-5 -yl)-2-methoxynicotinate Chemical Formula: C23H 7CIFN305 Molecular Weight: 469.85 A mixture of 5-bromo-6-chloro-2-(4-fluorophenyl)-N-methylfuro[2,3- b]pyridine-3-carboxamide (0.981 g, 2.56 mmol), methyl 2-methoxy-5-(4,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)nicotinate (1.05 g, 3.58 mmol), Pd(Ph3P)4 (0.444 g, 0.384 mmol) and cesium carbonate (1.67 g, 5.12 mmol) was degassed/charged with N2 and diluted with water (0.5 ml) /DMF (5 mL). The resultant mixture was then degassed, charged with N2, and heated in a 65 C oil bath and allowed to stir under N2 atmosphere for 4 h. LCMS shows desired product as well as some SM. The reaction was halted by cooling to rt and the reaction mixture was diluted with EtOAc and sat 1M HC1. The layers were separated and the aq layer was extracted with EtOAc (3 x 10 mL). The combined organic extracts were washed with water, brine, dried over Na2S04 filtered and concentrated. The resultant solid was then purified on silica gel eluting with a 0 - 100 % EtOAc in hexanes mixture over 12 CV and then held at 100 % EtOAc for 8 CV to give methyl 5-(6-chloro-2-(4-fluorophenyl)-3- (methylcarbamoyl)furo[2,3-b]pyridin-5-yl)-2-methoxynicotinate (1.2 g, 2.6 mmol, 100% yield) as a brown solid. LC-MS retention time: 2.08 min; m/z (MH+): 470. LC data was recorded on a Shimadzu LC-10AS liquid chromatograph equipped with a Phenomenex-Luna 3u CI 8 2.0x30mm column using a SPD-10AV UV-Vis detector at a detector wave length of 220 nM. The elution conditions employed a flow rate of 1 mL/min , a gradient of 100% solvent A / 0% solvent B to 0% solvent A / 100% solvent B, a gradient time of 2 min, a hold time of 1 min, and an analysis time of 3 min where solvent A was 5% MeOH / 95% H20 / 10 mM ammonium acetate and solvent B was 5% H20 / 95%> MeOH / 10 mM ammonium acetate. MS data was determined using a Micromass Platform for LC in electrospray mode. 1H NMR (400MHz, CHLOROFORM-d) 8.43 (d, J=2.5 Hz, 1H), 8.29 (d, J=2.5 Hz, 1H), 8.22 (s, 1H), 7.95 - 7.91 (m , 2H), 7.26 - 7.21 (m, 2H), 4.13 (s, 3H), 3.94 (s, 3H), 2.99 (d, J=5.0 Hz, 3H) |
45% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In water; N,N-dimethyl-formamide; at 65℃; for 4h;Inert atmosphere; | A mixture of 5-bromo-6-chloro-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (1.15 g, 2.99 mmol), commercially available <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (1.05 g, 3.58 mmol), Pd(Ph3P)4 (0.517 g, 0.448 mmol) and cesium carbonate (1.95 g, 5.97 mmol) was degassed/charged with N2 and diluted with Water (0.5 ml)/DMF (5 mL). The resultant mixture was then degassed, charged with N2, and heated in a 65 C. oil bath and allowed to stir under N2 atmosphere for 4 h. LCMS shows desired product as well as some SM. The reaction was halted by cooling to rt and, the reaction mixture was diluted with EtOAc and sat. 1M HCl. The layers were separated and the aq layer was extracted with EtOAc (3×10 mL). The combined organic extracts were washed with water, brine, dried over Na2SO4 filtered and concentrated. The resultant solid was then flashed on silica gel eluting with a 0-100% EtOAc in hexanes mixture over 12 CV and then held at 100% EtOAc for 8 CV to give methyl 5-(6-chloro-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl)-2-methoxynicotinate (630 mg, 1.31 mmol, 45% yield) as a tan solid. LC-MS retention time: 1.69 min; m/z (observed boronic acid M+H): 470. LC data was recorded on a Shimadzu LC-10AS liquid chromatograph equipped with a Phenomenex-Luna 3 u C18 2.0×30 mm column using a SPD-10AV UV-Vis detector at a detector wave length of 220 nM. The elution conditions employed a flow rate of 1 mL/min, a gradient of 100% solvent A/0% solvent B to 0% solvent A/100% solvent B, a gradient time of 2 min, a hold time of 1 min, and an analysis time of 3 min where solvent A was 10% acetonitrile/90% H2O/0.1% trifluoroacetic acid and solvent B was 10% H2O/90% acetonitrile/0.1% trifluoroacetic acid. MS data was determined using a Micromass Platform for LC in electrospray mode. 1H NMR (500 MHz, DMSO-d6) delta 8.43 (d, J=2.5 Hz, 1H), 8.29 (d, J=2.5 Hz, 1H), 8.22 (s, 1H), 7.93 (dd, J=8.9, 5.1 Hz, 2H), 7.26-7.20 (m, 2H), 5.91 (br. s., 1H), 4.13 (s, 3H), 3.94 (s, 3H), 2.99 (d, J=5.0 Hz, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77.17% | With tetrakis(triphenylphosphine) palladium(0); caesium carbonate; In 1,4-dioxane; water; at 110℃; for 18h;Sealed tube; Inert atmosphere; | A mixture of 6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-5-yl trifluoromethanesulfonate (300 mg, 0.650 mmol), methyl 2-methoxy-5-(4,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)nicotinate (210 mg, 0.715 mmol) and CS2CO3 (424 mg, 1.300 mmol) in a mixture of dioxane (20 mL)/water (2.0 mL) in a sealed tube capped with a rubber septum at room temperature was degassed and back filled with nitrogen, and then tetrakis(triphenylphosphine)palladium(0) (75 mg, 0.065 mmol) was added to the mixture. The reaction mixture was stirred at 110C for 18 hr. After cooling to room temperature, the completion of the reaction was confirmed by TLC. The reaction mixture was filtered through a celite pad, which was then washed with EtO Ac. The filtrate was concentrated under reduced pressure. The crude product obtained was purified via Combiflash using a 24g silica gel column with 46% EtO Ac in pet. ether as an eluent to afford methyl 5-(6-ethoxy-2-(4- fluorophenyl)-3-(methylcarbamoyl)benzofuran-5-yl)-2-methoxynicotinate as a white solid. Yield: 240 mg, (77.17%). LCMS: (ES+) m/z = 479.3 (M+H)+, Column- Acquity BEH C18 (2.1 x 50 mm) 1.7 urn, Buffer : lOmM Ammonium Acetate pH-5 adjusted with HCOOH, Mobile phase A: Buffer : MeCN (95:5), Mobile phase B: Buffer : MeCN (5:95), Flow: 0.8 ml/min. Rt: 1.15 min, wavelength: 220nm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In tetrahydrofuran; at 80℃;Inert atmosphere; | A mixture of 7-bromo-[1,2,4jtriazolo[1,5-ajpyridin-2-amine (0.2 g, 0.939 mmol), methyl 2-methoxy-5-(4,4,5 ,5-tetramethyl-1 ,3,2-dioxaborolan-2-yl)nicotinate (0.330 g, 1.127mmol), tripotassium phosphate (2 M, 1.408 ml, 2.82 mmol),1,1?-bis(diphenylphosphino)ferrocene palladium dichloride - CH2C12 adduct (0.038 g,0.047 mmol) and tetrahydrofuran (4.69 ml) was degassed by sparging with nitrogen (3 mm). The reaction was heated at 80 C ON. Additional catalyst (5%) was added and heating continued 2 h. After cooling to rt, water was added. After stirring for 20 mm, thesolid product was isolated. The solid product was rinsed with dihloromethane. Methyl5-(2-amino-[ 1 ,2,4jtriazolo [1,5-al pyridin-7-yl)-2-methoxynicotinate (90 mg, 0.301 mmol,32.0 % yield) was isolated as a tan solid. MS ESI m/z 300.1 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water; In tetrahydrofuran; at 20℃; for 4h; | To a round bottom flask charged with methyl2-methoxy-5-(4,4,5 ,5-tetramethyl- 1 ,3,2-dioxaborolan-2-yl)nicotinate (0.5 g, 1.706 mmol) in tetrahydrofuran (6.40 ml) and water (2.132 ml) was added lithium hydroxide monohydrate (0.215 g, 5.12 mmol). The reaction mixture was stirred at rt 4 h. The reaction mixture was concentrated in vacuo and dried ON under vacuum. Material used cmde in next step MS ESI m/z 198.0 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65.3% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 0.25h;Inert atmosphere; | 3B: Methyl 2-methoxy-5-(2-(2-methoxyacetamido)imidazo[1,2-b]pyridazin-6-yl)nicotinate : A mixture of N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2-methoxyacetamide (180 mg, 0.748 mmol), <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (252 mg, 0.860 mmol), and Iota,Gamma-bis-di-tert-butylphosphino)ferrocene palladium dichloride (24.37 mg, 0.037 mmol) in 1,4-dioxane (4 mL) was degassed by bubbling nitrogen though for 5 min. 2M K3PO4 (1.122 mL, 2.244 mmol) was added and the mixture stirred 15 min at 100 C. The reacion mixture was partitioned between EtOAc (100 mL) and water (10 mL). The organic layer was washed with brine and dried over sodium sulfate. After filtering and concentrating in vacuo, the crude residue was loaded onto a 12g ISCO column, eluting with 0-10% MeOH in DCM to afford methyl 2-methoxy-5-(2-(2-methoxyacetamido)imidazo[1,2-b]pyridazin-6-yl)nicotinate (185 mg, 0.488 mmol, 65.3 % yield) as a yellow solid. MSESI m/z 372.1 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 0.5h;Inert atmosphere; | 4B: Methyl 2-methoxy-5-(2-propionamidoimidazo[1,2-b]pyridazin-6-yl)nicotinate : A mixture of N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)propionamide (155 mg, 0.690 mmol), methyl 2-methoxy-5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)nicotinate (233 mg, 0.793 mmol) and l,l'-bis(di-tert-butylphosphino)ferrocene palladium dichloride (22.48 mg, 0.034 mmol) in 1,4-dioxane (4 mL) was degassed by bubbling nitrogen though for 5 min. 2M K3P04 (1.035 mL, 2.070 mmol) was added and the mixture stirred 30 min at 100 C. The reaction mixture was partitioned between EtOAc (100 mL) and water (10 mL). The organic layer was washed with brine and dried over sodium sulfate. The mixture was filtered and concentrated. The crude residue was loaded onto a 12 g ISCO column, eluting with 0-10% MeOH in DCM to afford methyl 2-methoxy-5-(2-propionamidoimidazo[1,2-b]pyridazin-6-yl)nicotinate (225 mg, 0.570 mmol, 83 % yield) as a yellow solid. MSESI m/z 356.1 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37.6% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 0.5h;Inert atmosphere; | 5B: Methyl 5-(2-isobutyramidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate : A mixture of N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)isobutyramide (160 mg, 0.670 mmol), <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (226 mg, 0.771 mmol) and 1, l'-bis(di-tert-butylphosphino)ferrocene T U 2018/057968 palladium dichloride (21.85 mg, 0.034 mmol) in 1,4-dioxane (4 mL) was degassed by bubbling nitrogen through for 5 min. 2M K3P04 (1.006 mL, 2.011 mmol) was added and the mixture stirred 30 min at 100 C. The reaction mixture was partitioned between EtOAc (100 mL) and water (10 mL). The organics were washed with brine, dried over sodium sulfate, filtered and concentrated in vacuo. The crude residue was loaded onto a 12 g ISCO column, eluting with 0-100% EtOAc and then 0-10% MeOH in DCM to afford methyl 5-(2-isobutyramidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate (94 mg, 0.252 mmol, 37.6 % yield). MSESI m/z 370.1 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | 6D: 5-(2-Amino-3-methylimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinic acid, 1.25 lithium salt : To the stirred crude mixture N-(6-chloro-3-methylimidazo[1,2-b]pyridazin-2-yl)-2,2,2-trifluoroacetamide (400 mg, 1.436 mmol) was added <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (505 mg, 1.723 mmol) and PdCh(dppf)-CH2Cl2 adduct (58.6 mg, 0.072 mmol) and the mixture was degassed by bubbling nitrogen though the mixture for 5 min. Tribasic potassium phosphate solution (2 M, 2.153 mL, 4.31 mmol) was quickly added and the reaction mixture heated at 100 C for 8 h. Additional PdCl2(dppf)-CH2Cl2 adduct (58.6 mg, 0.072 mmol) and tribasic potassium phosphate solution (2.153 mL, 4.31 mmol) were added and heating was continued for 4 h. The reaction mixture was diluted with water and the dioxane was removed in vacuo. The pH was adjusted to ~4 with IN HCL. The resulting suspension was filtered and the solid was dried to afford a mixture of ester and acid (400 mg) as a green solid. To a mixture of methyl 5-(2-amino-3-methylimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate and 5-(2-amino-3-methylimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinic acid (400 mg) in THF (12 mL) at rt was added lithium hydroxide monohydrate (67.0 mg, 1.596 mmol) as a solution in water (3 mL). The reaction mixture was allowed to stir at rt ON. Concentration and drying afforded 5-(2-amino-3-methylimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinic acid, 1.25 lithium salt (393 mg, 1.276 mmol, 100 % yield) as a yellow solid. Used as is in subsequent chemistry. MSESI m/z 300.2 (M+H) P T/US2018/057968 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17.72% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 1.25h;Inert atmosphere; | 7B: Methyl 5-(2-(2-cyanoacetamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate : A mixture of N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2-cyanoacetamide (185 mg, 0.785 mmol), <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (230 mg, 0.785 mmol) and l,l'-bis(di-tert-butylphosphino)ferrocene palladium dichloride (20.47 mg, 0.031 mmol) in 1,4-dioxane (5 mL) was degassed by bubbling nitrogen nthough for 5 min. 2M K3P04 (1.178 mL, 2.355 mmol) was added and the mixture stirred 75 min at 100 C. The reaction mixture was concentrated onto Celite and purified by flash chomatography using a 24 g ISCO column, eluting with 0-100% EtO Ac followed by 0-10% MeOH in DCM to afford methyl 5-(2-(2-cyanoacetamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate (52 mg, 0.139 mmol, 17.72 % yield). MSESI m/z 367.2 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54.5% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 0.333333h;Inert atmosphere; | 8B: Methyl 5-(2-(2-cyano-2-methylpropanamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate : A mixture of N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2-cyano-2-methylpropanamide (190 mg, 0.721 mmol), methyl 2-methoxy-5-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)nicotinate (211 mg, 0.721 mmol), and l,l'-bis(di-tert-butylphosphino)ferrocene palladium dichloride (23.48 mg, 0.036 mmol) in 1,4-dioxane (5 mL) was degassed by bubbling nitrogen nthough for 5 min. 2M K3P04 (1.081 mL, 2.162 mmol) was added and the mixture stirred 20 min at 100 C. The reaction mixture was partitioned between EtOAc (100 mL) and water (10 mL). The organic layer was washed with brine, dried over sodium sulfate, filtered and concentrated in vacuo. The crude residue was loaded onto a 12 g ISCO column, eluting with 0-100% EtOAc and then 0-10%) MeOH in DCM to afford methyl 5-(2-(2-cyano-2-methylpropanamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate (158 mg, 0.393 mmol, 54.5 % yield). MSESI m/z 395.2 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62.4% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 15h;Inert atmosphere; | 15B: Methyl 5-(2-(2-hydroxy-2-methylpiOpanamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate : A mixture of N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)-2-hydiOxy-2-methylpropanamide (96 mg, 0.375 mmol), <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (100 mg, 0.341 mmol) and l,l'-bis(di-tert-butylphosphino)ferrocene palladium dichloride (6.67 mg, 10.23 muiotaetaomicron) in 1,4-dioxane (2.5 mL) was degassed by bubbling N2 through for 5 min. 2M K3P04 (0.512 mL, 1.023 mmol) was added and the reaction mixture stirred 15 min at 100 C. The reaction mixture was concentrated directly onto Celite. Using an Isco system, the crude material was purified by flash chromatography eluting with 0-10% MeOH in DCM. Afforded methyl 5-(2-(2-hydroxy-2-methylpropanamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate (82 mg, 0.213 mmol, 62.4 % yield) as a tan solid. MSESI m/z 386.2 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With lithium hydroxide monohydrate; In tetrahydrofuran; water; at 20℃; for 4h; | 25A: 5-Borono-2-methoxynicotinic acid, lithium salt and 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate, lithium salt : To a round bottom flask charged with <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (0.5 g, 1.706 mmol) in tetrahydrofuran (6.4 mL) and water (2.1 mL) was added lithium hydroxide monohydrate (0.215 g, 5.12 mmol). The reaction mixture was stirred at it 4 h. The reaction mixture was concentrated in vacuo and dried ON under vacuum. Material used crude in next step. MSESI m/z 198.0 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66.9% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 0.5h;Inert atmosphere; | 10A: Methyl 5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate : A mixture of 6-chloroimidazo[1,2-b]pyridazin-2-amine (202 mg, 1.201 mmol), <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (320 mg, 1.092 mmol) and l,-bis(di-tert-butylphosphino)ferrocene palladium dichloride (21.35 mg, 0.033 mmol) in 1,4-dioxane (6 mL)was degassed by bubbling N2 though for 5 min. 2M K3P04 (1.638 mL, 3.28 mmol) was added and the mixture was stirred 30 min at 100 C. The reaction mixture was concentrated directly onto Celite. Using a 24g ISCO column, the crude material was purified by flash chomatography eluting with 0-10% MeOH in DCM to afford methyl 5-(2-aminoimidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate (223 mg, 0.730 mmol, 66.9 % yield) as a white solid. MSESI m/z 300.2 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
53.6% | With potassium phosphate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); In 1,4-dioxane; at 100℃; for 0.25h;Inert atmosphere; | 2E: methyl 5-(2-(2-(benzyloxy)acetamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate : A mixture of 2-(benzyloxy)-N-(6-chloroimidazo[1,2-b]pyridazin-2-yl)acetamide (210 mg, 0.663 mmol), <strong>[1083168-93-7]methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate</strong> (214 mg, 0.729 mmol) and l,l'-bis(di-tert-butylphosphino)ferrocene palladium dichloride (21.61 mg, 0.033 mmol) in 1,4-dioxane (5 mL) was degassed by bubbling nitrogen though for 5 min. Then 2M K3PO4 (0.994 mL, 1.989 mmol) was added and the mixture stirred 15 min at 100 C. After 15 min, the reaction is complete and was partitioned between EtOAc (100 mL) water (10 mL). The organics were washed with brine, dried over anyhydrous sodium sulfate,f iltered and concentrated in vacuo. The crude residue was loaded onto a 12g ISCO column and purified by column chromatography, eluting with 0-10% MeOH in DCM. Afforded methyl 5-(2-(2-(benzyloxy)acetamido)imidazo[1,2-b]pyridazin-6-yl)-2-methoxynicotinate (159 mg, 0.355 mmol, 53.6 % yield) as a yellow solid. MSESI m/z 448.1 (M+H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a solution of 7-bromo-5-chloropyrrolo[2,1-f][1,2,4]triazin-4-amine (100 mg, 0.404 mmol) and methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan- 2-yl)nicotinate (130 mg, 0.444 mmol) in 1,4-dioxane (2 mL) was added potassium phosphate tribasic (0.606 mL, 1.212 mmol) (2M in H2O). After bubbling nitrogen through the mixture for 5 min, 1,1'-bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex (33.0 mg, 0.040 mmol) was added. Nitrogen was bubbled through the mixture for another 5 min. The reaction vessel was sealed and heated to 100 C for 2 h. The reaction mixture was filtered through a pad of Celite to remove the catalyst. To the solution was added sodium hydroxide (2.020 mL, 2.020 mmol) (10 M in water) and the resultant mixture was stirred at rt for another 2 h. The product was isolated by crystallization in MeOH and filtration to yield 5-(4-amino-5- chloropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxynicotinic acid, sodium salt as a tan solid. (0700) MS ESI m/z 319.95 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
56.9% | To a solution of 7-bromo-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (80 mg, 0.352 mmol) and methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2- yl)nicotinate (114 mg, 0.388 mmol) in 1,4-dioxane (2 mL) was added potassium phosphate tribasic (0.528 mL, 1.057 mmol) (2M in H2O). The mixture was degassed by bubbling nitrogen through the mixture for 5 min and then 1,1'- bis(diphenylphosphino)ferrocene-palladium(II)dichloride dichloromethane complex (28.8 mg, 0.035 mmol) was added. Nitrogen was bubbled through the mixture for another 5 min. The reaction vessel was sealed and heated to 100 C for 3 h. The reaction mixture was filtrated through a pad of Celite to remove catalyst. Sodium hydroxide (0.176 mL, 1.762 mmol) (10 M in water) was added and the resultant mixture was stirred at rt for another 2 h. Methanol was added and the solid isolated by filtration to afford 5-(4-amino- 5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxynicotinic acid, sodium salt (60 mg, 0.200 mmol, 56.9 % yield) as a brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57.8% | With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 70℃;Inert atmosphere; | A mixture of 7-bromo-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin- 4-amine (1.774 g, 6.31 mmol), methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)nicotinate (2.22 g, 7.57 mmol), tripotassium phosphate (2 M in water) (9.47 mL, 18.93 mmol), and dioxane (35 mL) was degassed with vacuum and nitrogen (3 x). 1,1'-Bis(diphenylphosphino)ferrocene palladium dichloride - CH2Cl2 adduct (0.515 g, 0.631 mmol) was added, and the reaction mixture was degassed (2 x). The reaction mixture was immersed in an oil bath at 70 C and stirred ON. The reaction mixture was diluted with ethyl acetate (40 mL) and water (40 mL) and stirred for 2 h. The resulting precipitate was collected by vacuum filtration and washed well with ethyl acetate, water, and ethyl acetate. The compound was dried to give methyl 5-(4-amino-5- (trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxynicotinate (1.34 g, 3.65 mmol, 57.8 % yield) as an off-white solid. Additional product was in the filtrate. MS ESI (m/z) 300.1 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | To a solution of 7-bromo-N-(2-methoxyethyl)pyrrolo[2,1- f][1,2,4]triazin-4-amine (130 mg, 0.480 mmol) and methyl 2-methoxy-5-(4,4,5,5- tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate (141 mg, 0.480 mmol) in 1,4-dioxane (2 mL) was added potassium phosphate tribasic (0.719 mL, 1.439 mmol) (2M in H2O). After bubbling nitrogen through for 5 min, 1,1'-bis(diphenylphosphino)ferrocene- palladium(II)dichloride dichloromethane complex (39.2 mg, 0.048 mmol) was added. Nitrogen bubbling was maintained an additional 5 min. The reaction vessel was sealed and heated to 100 C for 16 h. The reaction mixture was filtrated through a pad of Celite to remove the catalyst. NaOH (0.240 mL, 2.398 mmol) (10 M in water) was added and the mixture was stirred at rt for 2 h. Methanol was added and the solid isolated by filtration to yield 2-methoxy-5-(4-((2-methoxyethyl)amino)pyrrolo[2,1-f][1,2,4]triazin-7- yl)nicotinic acid (100 mg, 61%) as a tan solid. MS ESI m/z 344.03 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28.8% | With potassium phosphate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; In 1,4-dioxane; water; at 95℃;Inert atmosphere; | A mixture of 7-bromo-6-fluoropyrrolo[2,1-f][1,2,4]triazin-4-amine (0.131 g, 0.569 mmol), methyl 2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2- yl)nicotinate (0.200 g, 0.682 mmol), tripotassium phosphate (2 M in water) (0.853 mL, 1.706 mmol) and dioxane (4.0 mL) was degassed with vacuum and nitrogen (3 x).1,1'- Bis(diphenyllphosphino)ferrocene palladium dichloride - CH2Cl2 adduct (0.046 g, 0.057 mmol) was added, and the reaction mixture was degassed (2 x). The reaction mixture was immersed in an oil bath at 95 C and stirred ON. The reaction mixture was diluted with ethyl acetate, then washed with water and brine. The organic layer was collected, and the aqueous layers were sequentially extracted with ethyl acetate. The combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduced pressure. The product was triturated with dichloromethane, sonicated and isolated to give methyl 5-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxynicotinate (0.052 g, 0.164 mmol, 28.8 % yield) as a tan solid. (0990) MS ESI m/z 318.1 (M+H) |
Tags: 1083168-93-7 synthesis path| 1083168-93-7 SDS| 1083168-93-7 COA| 1083168-93-7 purity| 1083168-93-7 application| 1083168-93-7 NMR| 1083168-93-7 COA| 1083168-93-7 structure
A2422795[ N/A ]
(6-Methoxy-5-(methoxycarbonyl)pyridin-3-yl)boronic acid
Reason: Derivatives
[ 947249-44-7 ]
Methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate
Similarity: 0.84
[ 445264-61-9 ]
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Similarity: 0.78
[ 848093-29-8 ]
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinaldehyde
Similarity: 0.78
[ 871329-53-2 ]
(5-(Methoxycarbonyl)pyridin-3-yl)boronic acid
Similarity: 0.71
[ 402718-29-0 ]
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
Similarity: 0.69
[ 445264-61-9 ]
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Similarity: 0.78
[ 888499-96-5 ]
Methyl 5-cyclopropyl-2-methoxynicotinate
Similarity: 0.66
[ 758699-74-0 ]
4-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Similarity: 0.66
[ 848243-23-2 ]
2-Ethoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Similarity: 0.64
[ 947249-44-7 ]
Methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate
Similarity: 0.84
[ 871329-53-2 ]
(5-(Methoxycarbonyl)pyridin-3-yl)boronic acid
Similarity: 0.71
[ 1627722-90-0 ]
Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-8-carboxylate
Similarity: 0.67
[ 850689-27-9 ]
Methyl 3-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Similarity: 0.67
[ 957065-99-5 ]
Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinate
Similarity: 0.67
[ 947249-44-7 ]
Methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate
Similarity: 0.84
[ 445264-61-9 ]
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Similarity: 0.78
[ 848093-29-8 ]
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinaldehyde
Similarity: 0.78
[ 871329-53-2 ]
(5-(Methoxycarbonyl)pyridin-3-yl)boronic acid
Similarity: 0.71
[ 402718-29-0 ]
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile
Similarity: 0.69
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H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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