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CAS No. : | 17303-83-2 | MDL No. : | MFCD01075679 |
Formula : | C5H5BO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HYXMHAHVUFTVFZ-UHFFFAOYSA-N |
M.W : | 155.97 | Pubchem ID : | 2773429 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.53 |
TPSA : | 85.77 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) : | -7.25 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.0 |
Log Po/w (WLOGP) : | -0.76 |
Log Po/w (MLOGP) : | -1.44 |
Log Po/w (SILICOS-IT) : | 0.16 |
Consensus Log Po/w : | -0.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.04 |
Solubility : | 14.1 mg/ml ; 0.0902 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.35 |
Solubility : | 6.93 mg/ml ; 0.0444 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.49 |
Solubility : | 50.2 mg/ml ; 0.322 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.29 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
100% | With hydrogenchloride; sodium tetrahydroborate In ethanol | Step 1. Preparation of 3-hydroxymethylthiophene-2-boronic acid (1): To a solution of 2-(dihydroxyboranyl)thiophene-3-carboxaldehyde (prepared from thiophene-3-carboxaldehyde dimethyl acetal by a modified literature procedure, see: Gronowitz, S. et al, (1967) Acta Chem. Scand. 21, 2151) (3.34 g, 0.214 mol) in ethanol (20 mL) at 0° C. under nitrogen was added NaBH4 (0.81 g, 0.21 mol) in portions in 10 min. After stirring for 30 min at 0° C., the mixture was quenched with water and NH4 Cl (sat'd aq.). The pH was adjusted with 1N HCl ~5-6 and the mixture was extracted with ethyl acetate (5*30 mL). Evaporation of the extracts afforded the title compound as a white powdery solid (3.5 g, 100percent): 1 H NMR (400 MHz, Acetone-d6 +1 drop D2 O): δ7.52 (d, 1H), 7.03 (d, 1H), 4.78 (s, 2H). The product was kept under nitrogen at -20° C. to avoid decomposition. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | ||
In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tetrakis(triphenylphosphine) palladium(0); Ti2CO3 Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; sodium carbonate 1) ethylene glycol dimethyl ether, reflux, 2) 1 h, reflux; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | In diethyl ether at 20℃; for 24h; | |
In benzene at 95℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
46% | With tetrakis(triphenylphosphine) palladium(0); cesium fluoride In dichloromethane for 18h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With potassium fluoride; tris(dibenzylideneacetone)dipalladium (0); tri-tert-butyl phosphine In tetrahydrofuran; dichloromethane at 20℃; for 20h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: 46 percent / CsF; Pd(PPh3)4 / CH2Cl2 / 18 h / Heating 2.1: potassium tert-butoxide / tetrahydrofuran / 0.5 h / 20 °C 2.2: 1.08 g / tetrahydrofuran / 1 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzene / 4 h / 95 °C 2: benzene / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: benzene / 4 h / 95 °C 2: benzene / 16 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: N2H4 / ethanol 2: (i) nBuOH, (ii) /BRN= 1209226/, Et2O |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
379 mg (71%) | 256 5-(3-Formyl-thiophen-2-yl)-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzoic acid methyl ester EXAMPLE 256 5-(3-Formyl-thiophen-2-yl)-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzoic acid methyl ester In the same manner as described in Example 241, 505.4 mg (1.0 mmol) of the product of Example 89 and 343.2 mg (2.2 mmol) of 3-formylthiophene-2-boronic acid provided 379 mg (71%) of the desired product as a pale yellow solid. Electrospray Mass Spec 537 (M+H). | |
379mg (71%) | 256 5-(3-Formyl-thiophen-2-yl)-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzoic acid methyl ester Example 256 5-(3-Formyl-thiophen-2-yl)-2-[(4-methoxy-benzenesulfonyl)-pyridin-3-ylmethyl-amino]-3-methyl-benzoic acid methyl ester In the same manner as described in Example 241, 505.4mg (1.0 mmol) of the product of Example 89 and 343.2mg (2.2 mmol) of 3-formylthiophene-2-boronic acid provided 379mg (71%) of the desired product as a pale yellow solid. Electrospray Mass Spec 537 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With hydrogenchloride; sodium tetrahydroborate In ethanol | 35.1 2-(4-Carboxyphenyl)-5-(3-cyclopentyloxy-4-methoxyphenyl)-3-(4,6-dimethylpyrimidin-2-yl)thiomethylthiophene Step 1. Preparation of 3-hydroxymethylthiophene-2-boronic acid (1): To a solution of 2-(dihydroxyboranyl)thiophene-3-carboxaldehyde (prepared from thiophene-3-carboxaldehyde dimethyl acetal by a modified literature procedure, see: Gronowitz, S. et al, (1967) Acta Chem. Scand. 21, 2151) (3.34 g, 0.214 mol) in ethanol (20 mL) at 0° C. under nitrogen was added NaBH4 (0.81 g, 0.21 mol) in portions in 10 min. After stirring for 30 min at 0° C., the mixture was quenched with water and NH4 Cl (sat'd aq.). The pH was adjusted with 1N HCl ~5-6 and the mixture was extracted with ethyl acetate (5*30 mL). Evaporation of the extracts afforded the title compound as a white powdery solid (3.5 g, 100%): 1 H NMR (400 MHz, Acetone-d6 +1 drop D2 O): δ7.52 (d, 1H), 7.03 (d, 1H), 4.78 (s, 2H). The product was kept under nitrogen at -20° C. to avoid decomposition. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With potassium fluoride In 1,4-dioxane | 12.1 Methyl 5-bromo-6-cyclohexyl-4-(2-methoxy-2-oxoethyl)-4H-thieno[3,2-]pyrrole-2 -carboxylate (prepared in analogy to Example 7, Step 2, substituting tert-butyl bromoacetate with methyl bromo EPO acetate) and (3-formyl-2-thienyl)boronic acid (1.2 eq.) were dissolved in dioxane (0.1 M) and treated with spray-dried KF (3.3 eq.). The solution was degassed by bubbling argon and Pd(Z-Bu3P)2 (0.24 eq.) was added, and the reaction mixture was left stirring overnight; the mixture was then absorbed on silica gel and the title compound isolated by chromatography (PE/EtOAc 9:1). Yield: 65%. 1H-NMR (400 MHz, CDCl3, 300 K, δ) 9.62 (s, IH), 7.63 (s, IH), 7.61 (d, IH, 75.5), 7.50 (d, IH, 75.5), 4.62 (s, 2H), 3.91 (s, 3H), 3.67 (s, 3H), 2.46-2.37 (m, IH), 1.80-0.80 (m, 10H); MS (ES+) m/z 446 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; | |
60% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; | |
79% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
61% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; | |
61% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | With iodine; potassium carbonate; 1,2-bis-(diphenylphosphino)ethane In tetrahydrofuran; water at 60℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
38% | With iodine; potassium carbonate; 1,2-bis-(diphenylphosphino)ethane In tetrahydrofuran; water at 60℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73% | With iodine; potassium carbonate; triphenylphosphine In tetrahydrofuran; water at 60℃; for 36h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In diethyl ether; ethanol adding hydrazine soln. to dihydroxyborane soln.; evapn. on waterbath; | |
89% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40.4% | Stage #1: 3-formylthiophene-2-boronic acid With sodium tetrahydroborate In methanol at 25℃; for 0.166667h; Stage #2: 6-bromo-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazo[4,5-b]pyrazin-2(3H)-one In 1,4-dioxane; methanol; water at 140℃; for 0.5h; Microwave irradiation; | 5.1.175.A 5.1.175 EXAMPLE 175: SYNTHESIS OF 6-(3- (HYDROX YMETHYL)THIOPHEN-2- YL)- 1 -((TETRAHYDR0-2H-P YRAN-4-YL)METHYL)- 1H-IMIDAZO[4,5-B]PYRAZIN-2(3H)-ONE[00712] A. 6-(3-(Hydroxymethyl)thiophen-2-yl)-l-((tetrahydro-2H-pyran-4- yl)methyl)-lH-imidazo[4,5-b]pyrazin-2(3H)-one. To a solution of 3-formylthiophen-2- ylboronic acid (0.156 g, 1 mmol) in methanol (2 mL) was added sodium tetrahydroborate (0.378 g, 10.00 mmol). The mixture was stirred at 25 °C for 10 min. 6-Bromo-l-((tetrahydro-2H-pyran-4-yl)methyl)-lH-imidazo[4,5-b]pyrazin-2(3H)-one (See Example 101. B) (0.157 g, 0.500 mmol), dichloro[l,r-bis(diphenylphosphino)ferrocene]palladium (II) dichloromethane (0.041 g, 0.050 mmol), potassium carbonate (0.138 g, 1.000 mmol), 1 ,4- dioxane (2 mL), and water (6.00 ml) were then added. The reaction mixture was heated in a Biotage Emrys Optimizer microwave reactor at 140 °C for 30 min. The reaction mixture was then extracted with ethyl acetate (3x 25 mL) and washed with aqueous sodium bicarbonate (3x 25 ml). The organic layers were combined, dried over sodium sulfate, filtered, and concentrated. The crude material was subjected to silica gel chromatography (100% ethyl acetate). Concentration of the desired fractions afforded the title compound (0.070 g, 40.4%) as an off white solid. 1H NMR (400 MHz, DMSO-fc) δ 12.09 (s, IH), 8.20 (s, IH), 7.54 (d, J=S.2, IH), 7.21 (d, J=S.2, IH), 5.30 (t, J=SA, IH), 4.67 (d, J=5.6, 2H), 3.85-3.82 (m, 2H), 3.73 (d, J=7.2, 2H), 3.27-3.22 (m, 2H), 2.15-2.07 (m, IH), 1.57- 1.54 (m, 2H), 1.34-1.23 (m, 2H); MS (ESI) m/z 347.1 [M+l]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With potassium phosphate; tetrakis(triphenylphosphine) palladium(0); potassium bromide In 1,4-dioxane Inert atmosphere; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 34% 2: 21% | With potassium fluoride; palladium diacetate; di‐tert‐butyl‐(1‐phenylindol‐2‐yl)phosphane In tetrahydrofuran at 20℃; for 2h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tetrahydroborate In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0% | With triethylamine; NaHCO3 In ethanol; water byproducts: H2O, 5-[(3-thienyl)methylidene]imidazolidine-2,4-dione; dissolving hydantoin in hot water, addn. of NaHCO3 to pH 7, addn. of a soln. of boron compd. in ethanol, addn. of triethylamine, reflux for 72 h, cooling to room temp.; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With sodium hydrogencarbonate; triethylamine In ethanol; water for 72h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0) In toluene at 100℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); potassium phosphate / toluene / 100 °C / Inert atmosphere 2.1: triphenylphosphine / dichloromethane / 0.25 h / 0 °C / Inert atmosphere 2.2: 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); potassium fluoride dihydrate; tri tert-butylphosphoniumtetrafluoroborate / tetrahydrofuran / Inert atmosphere 2: methanol / 0.17 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With tris-(dibenzylideneacetone)dipalladium(0); potassium fluoride dihydrate; tri tert-butylphosphoniumtetrafluoroborate In tetrahydrofuran Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); potassium fluoride dihydrate; tri tert-butylphosphoniumtetrafluoroborate / tetrahydrofuran / Inert atmosphere 2: methanol / 0.17 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | With tris-(dibenzylideneacetone)dipalladium(0); potassium fluoride dihydrate; tri tert-butylphosphoniumtetrafluoroborate In tetrahydrofuran Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With tris-(dibenzylideneacetone)dipalladium(0); potassium fluoride dihydrate; tri tert-butylphosphoniumtetrafluoroborate In tetrahydrofuran Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); potassium fluoride dihydrate; tri tert-butylphosphoniumtetrafluoroborate / tetrahydrofuran / Inert atmosphere 2: methanol / 0.17 h / 60 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
25% | With sodium tetrachloropalladate(II); trisodium tris(3-sulfophenyl)phosphine; caesium carbonate In water at 60℃; for 1h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With potassium fluoride; bis(dibenzylideneacetone)-palladium(0); tri tert-butylphosphoniumtetrafluoroborate In tetrahydrofuran; water at 25 - 80℃; for 8h; Inert atmosphere; | Synthesis of 3 by Suzuki-Miyaura coupling To a solution of 3-formyl-2-thiopheneboronic acid (1) (2.6 g, 16.5 mmol, 2.2 equiv) in THF (150 mL) in a 300 mL 2-neck round-bottom flask under an argon atmosphere were added Pd(dba)2 (216 mg, 0.4 mmol, 5 mol %), [HPtBu3]BF4 (218 mg, 0.8 mmol,10 mol %), KF (2 g, 34.5 mmol, 4.6 equiv), H2O (0.81 mL, 51 mmol, 6 equiv) and 1,4-dibromobenzene (2) (2.6 g, 8.5 mmol, 1 equiv) were added at room temperature. The resulting reaction mixture was stirred at 80°C for 8 h, quenched with water (50 mL), and extracted with chloroform (100 mL*3). The combined organic layers were washed with brine and dried over MgSO4. Filtration and evaporation afforded a pale yellow solid. Recrystallization gave product 3 (1.74 g, 6.6 mmol, 78%) as a yellow solid. Mp = 175°C. FT-IR (KBr, cm-1): 3329 (s), 3124 (w), 3096 (m), 3047 (s), 3024 (s), 2837 (m), 2816 (w), 2735 (w), 1672 (w), 1409 (w), 1375 (w), 1217 (w), 840 (m), 823 (m), 748 (m). 1H NMR (300 MHz, CDCl3, rt): δ 7.35 (d, J = 5.4 Hz, 2H), 7.61 (d, J = 5.4 Hz, 2H), 7.63 (s, 4H), 9.95 (s, 2H); 13C{1H} NMR (150 MHz, CDCl3, rt): δ 125.8, 127.1, 130.5, 132.6, 137.5, 154.2, 185.2. Anal. Calcd for C16H10O2S2: C, 64.40; H, 3.38.Found: C, 64.47; H, 3.20. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: bis(dibenzylideneacetone)-palladium(0); tri tert-butylphosphoniumtetrafluoroborate; potassium fluoride / tetrahydrofuran; water / 8 h / 25 - 80 °C / Inert atmosphere 2: potassium hydroxide / acetonitrile / 3 h / 25 - 60 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
10% | With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium carbonate In water; toluene at 90℃; | 6.1.0 Example 6.1.0.: Preparation of 2-(cyclopropylmethoxy)-N-(3-fluoro-4-methoxybenzyl)-5-(3- formylthiophen-2-yl)nicotinamide (IC 15) Example 6.1.0.: Preparation of 2-(cyclopropylmethoxy)-N-(3-fluoro-4-methoxybenzyl)-5-(3- formylthiophen-2-yl)nicotinamide (IC 15) (0722) To a solution of compound IC3 (200 mg, 0.489 mmol, 1 eq) and (3-formylthiophen-2- yl)boronic acid (84 mg, 0.538 mmol, 1.1 eq) in toluene was added sodium carbonate (0.5 mL, 2N, 2 eq) and [l, -bis(diphenylphosphino)ferrocene]dichloropalladium(II) (Pd(dppf)Cl2; 20 mg, 0.0244 mmol, 0.05 eq). The reaction was then heated to 90 °C, and stirred overnight. The next day, the reaction was quenched with water. The aqueous layer was separated and extracted with ethyl acetate. The combined organic layers were washed with brine, dried over sodium sulfate and concentrated to afford a crude product, which was purified by preparative thin layer chromatography (PE:EA=1 : 1) to obtain 2-(cyclopropylmethoxy)-N-(3-fluoro-4-methoxybenzyl)- 5-(3-formylthiophen-2-yl)nicotinamide (23 mg, 10%) as a white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium fluoride; bis(tri-t-butylphosphine)palladium(0) In tetrahydrofuran at 20℃; for 18h; | Intermediate 4-1 -A. Ethyl 1 -(6-(3-formylthiophen-2-yl)pyridin-2-yl)-5- (trifluoromethyl)-l H-pyrazole-4-carboxylate Intermediate 4-1 -A. Ethyl 1 -(6-(3-formylthiophen-2-yl)pyridin-2-yl)-5- (trifluoromethyl)-l H-pyrazole-4-carboxylateTo a suspension of Intermediate 1 -1 (4.44 g, 12.19 mmol), (3-formylthiophen-2- yl)boronic acid (CAS 17303-83-2, 3.75 g, 24.04 mmol) and potassium fluoride (4.19 g, 72.1 mmol) in THF (60 ml.) was added Pd(f-Bu3P)2 (CAS 53199-31 -8, 500 mg, 0.978 mmol). The mixture was stirred at room temperature for 18 h. The reaction mixture was diluted with CH2CI2, and filtered. The filtrate was concentrated. The resulting residue was purified by silica gel flash column chromatography (heptane/EtOAc = 1/0 to 0/1 ) to afford the title compound. MS (ESI+) m/z 396.1 (M+H). | |
With potassium fluoride; bis(tri-t-butylphosphine)palladium(0) In tetrahydrofuran at 20℃; for 18h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 24h; Inert atmosphere; Schlenk technique; | 8 2.2.1 General procedure for the preparation of ortho-formyl diarylmethanes 3 via the Suzuki-Miyaura reaction General procedure: A Schlenk flask (25mL) containing a biphasic mixture of oxygen free THF (10mL) and aqueous 2M solution of K2CO3 (4mL) was immersed in the oil bath. Then, ortho-formyl aromatic boronic acid 1 (2.40mmol), benzylic type halide 2 (2.20mmol) and Pd(PPh3)4 (0.06mmol) were added and the temperature of the oil bath was maintained at 80°C. The mixture was vigorously stirred at this temperature for 24h under argon atmosphere.Then, it was allowed to cool down, washed with H2O (8mL) and extracted with ethyl acetate (3x10mL). The organic layer was dried over anhydrous MgSO4. The solvent was removed in vacuum and crude product was purified by column chromatography over silica gel using a mixture of petroleum ether/acetone (20/1) as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran; water at 80℃; for 24h; Inert atmosphere; Schlenk technique; | 9 2.2.1 General procedure for the preparation of ortho-formyl diarylmethanes 3 via the Suzuki-Miyaura reaction General procedure: A Schlenk flask (25mL) containing a biphasic mixture of oxygen free THF (10mL) and aqueous 2M solution of K2CO3 (4mL) was immersed in the oil bath. Then, ortho-formyl aromatic boronic acid 1 (2.40mmol), benzylic type halide 2 (2.20mmol) and Pd(PPh3)4 (0.06mmol) were added and the temperature of the oil bath was maintained at 80°C. The mixture was vigorously stirred at this temperature for 24h under argon atmosphere.Then, it was allowed to cool down, washed with H2O (8mL) and extracted with ethyl acetate (3x10mL). The organic layer was dried over anhydrous MgSO4. The solvent was removed in vacuum and crude product was purified by column chromatography over silica gel using a mixture of petroleum ether/acetone (20/1) as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59% | With pyridinium p-toluenesulfonate In water for 1.5h; Reflux; Green chemistry; | General Procedure for the Synthesis of 2-amino-4H-benzopyran-3-carbonitriles General procedure: An equimolar mixture of aldehyde 1 (2 mmol), dimedone 2 (2 mmol), and malononitrile 3 (2 mmol), with 10 mol% of pyridinium p-toluenesulfonate was refluxed in 5 mL of H2O. The reaction is followed by TLC (hexane/ethyl acetate: 1/1). At the end of the reaction, the mixture was cooled to room temperature and then poured onto ice water. The obtained solid was filtered, washed with ice water and purified by crystallization from 95% EtOH. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | With potassium fluoride; bis(dibenzylideneacetone)-palladium(0); tri tert-butylphosphoniumtetrafluoroborate In tetrahydrofuran; water for 12h; Reflux; Inert atmosphere; | 1.1 Step 1: Synthesis of a compound corresponding to Formula (4) First, as a starting material, 2,7-dibromophenanthrene (1.86 g, 5.5 mmol, 1 eq)3-formyl-2-thienylboronic acid (1.89 g, 12.1 mmol, 2.2 eq)Potassium fluoride (KF: 1.4 g, 25.3 mmol, 4.6 equivalents, bis (benzylideneacetone) palladium) (Pd (dba) 2: 158 mg, 0.275 mmol, 5 mol%) and ,Tri-tert-butylphosphine tetrafluoroborate (HP (t Bu) 3 .BF 4: 161 mg, 0.55 mmol, 10 mol%),Water (H 2 O: 0.6 ml, 33 mmol, 6 eq) and tetrahydrofuran (THF: 110 ml) were prepared.Subsequently, the raw material was charged in a two-neck eggplant flask (capacity: 200 ml) in an argon gas atmosphere and refluxed (for 12 hours).Subsequently, water was added to the two-neck eggplant flask to stop the reaction, and methanol (100 ml) was poured into the flask to form a precipitate.Finally, after filtering the precipitate, the precipitate was dried. As a result, the following compound (4-1) was obtained.The compound (4-1) was a pale yellow solid, and the yield of the compound (4-1) was 84% (1.83 g, 4.6 mmol). In addition, when the compound (4-1) was analyzed using a nuclear magnetic resonance (NMR) method, the following results were obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With copper diacetate In N,N-dimethyl-formamide for 6h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: diethyl ether / 24 h / 20 °C 2: sodium tetrahydroborate / tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: diethyl ether / 24 h / 20 °C 2: sodium tetrahydroborate / tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere 3: sodium hydrogencarbonate; pyridinium p-toluenesulfonate / dichloromethane / 24 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: diethyl ether / 24 h / 20 °C 2: sodium tetrahydroborate / tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere 3: sodium hydrogencarbonate; pyridinium p-toluenesulfonate / dichloromethane / 24 h / 20 °C / Inert atmosphere 4: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; tetrahydrofuran / 24 h / 90 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: diethyl ether / 24 h / 20 °C 2: sodium tetrahydroborate / tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere 3: sodium hydrogencarbonate; pyridinium p-toluenesulfonate / dichloromethane / 24 h / 20 °C / Inert atmosphere 4: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; tetrahydrofuran / 24 h / 90 °C / Inert atmosphere 5: N-Bromosuccinimide / tetrahydrofuran / 72 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: diethyl ether / 24 h / 20 °C 2: sodium tetrahydroborate / tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere 3: sodium hydrogencarbonate; pyridinium p-toluenesulfonate / dichloromethane / 24 h / 20 °C / Inert atmosphere 4: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; tetrahydrofuran / 24 h / 90 °C / Inert atmosphere 5: N-Bromosuccinimide / tetrahydrofuran / 72 h / 20 °C 6: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; tetrahydrofuran / 24 h / 90 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: diethyl ether / 24 h / 20 °C 2: sodium tetrahydroborate / tetrahydrofuran / 24 h / 0 - 20 °C / Inert atmosphere 3: sodium hydrogencarbonate; pyridinium p-toluenesulfonate / dichloromethane / 24 h / 20 °C / Inert atmosphere 4: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; tetrahydrofuran / 24 h / 90 °C / Inert atmosphere 5: N-Bromosuccinimide / tetrahydrofuran / 72 h / 20 °C 6: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium carbonate / water; tetrahydrofuran / 24 h / 90 °C / Inert atmosphere 7: toluene-4-sulfonic acid / tetrahydrofuran; methanol / 12 h / 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
30% | With potassium fluoride In 1,4-dioxane at 80℃; for 4h; Inert atmosphere; | 1.3 (3) Synthesis of 3'-acetyl-[2,2'-dithiophene]-3-carbaldehyde: To 1-(2-bromothiophen-3-yl)ethane-1-one (7.0 g, 34.1 mmol),A solution of (3-formylthiophen-2-yl)boronic acid (8.0 g, 51.2 mmol),RuPhos first generation catalyst precursor (CAS number: 1028206-60-1, 1.1 g, 1.36 mmol)And KF (4.0 g, 68.2 mmol)Heat in 1,4-dioxane (70 mL) at 80°C under N2 for 4 hours.Then add water (50ml), and then extract with EA (50ml×3). The organic layer was washed with water (50 mL) and brine (50 mL), dried over Na2SO4, filtered and concentrated.The residue was purified by flash column chromatography (silica gel, eluted with 20% EA/PE) to obtain 3'-acetyl-[2,2'-dithiophene]-3-carbaldehyde (2.4g, 30%) with purity 99%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With tetrakis-(triphenylphosphine)-palladium; potassium carbonate In dimethyl sulfoxide; benzene at 105℃; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / dimethyl sulfoxide; benzene / 105 °C / Inert atmosphere 2: methanol; sodium tetrahydridoborate / 0 - 10 °C / Inert atmosphere 3: palladium diacetate; dicyclohexyl({2’,6’-dimethoxy-[1,1‘-biphenyl]-2-yl})phosphane; tripotassium phosphate tribasic / water monomer; 1,4-dioxane / 57 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1.1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / dimethyl sulfoxide; benzene / 105 °C / Inert atmosphere 2.1: methanol; sodium tetrahydridoborate / 0 - 10 °C / Inert atmosphere 3.1: palladium diacetate; dicyclohexyl({2’,6’-dimethoxy-[1,1‘-biphenyl]-2-yl})phosphane; tripotassium phosphate tribasic / water monomer; 1,4-dioxane / 57 °C / Inert atmosphere 4.1: hydrogenchloride / 1,4-dioxane / 130 °C / Microwave irradiation; Inert atmosphere 4.2: 90 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1.1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / dimethyl sulfoxide; benzene / 105 °C / Inert atmosphere 2.1: methanol; sodium tetrahydridoborate / 0 - 10 °C / Inert atmosphere 3.1: palladium diacetate; dicyclohexyl({2’,6’-dimethoxy-[1,1‘-biphenyl]-2-yl})phosphane; tripotassium phosphate tribasic / water monomer; 1,4-dioxane / 57 °C / Inert atmosphere 4.1: hydrogenchloride / 1,4-dioxane / 130 °C / Microwave irradiation; Inert atmosphere 4.2: 90 °C / Inert atmosphere 5.1: triethylamine / dichloromethane / 25 °C / Inert atmosphere 5.2: 25 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1.1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / dimethyl sulfoxide; benzene / 105 °C / Inert atmosphere 2.1: methanol; sodium tetrahydridoborate / 0 - 10 °C / Inert atmosphere 3.1: palladium diacetate; dicyclohexyl({2’,6’-dimethoxy-[1,1‘-biphenyl]-2-yl})phosphane; tripotassium phosphate tribasic / water monomer; 1,4-dioxane / 57 °C / Inert atmosphere 4.1: hydrogenchloride / 1,4-dioxane / 130 °C / Microwave irradiation; Inert atmosphere 4.2: 90 °C / Inert atmosphere 5.1: triethylamine / dichloromethane / 25 °C / Inert atmosphere 5.2: 25 °C / Inert atmosphere 6.1: trifluoroacetic acid / dichloromethane / 25 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tetrakis-(triphenylphosphine)-palladium; potassium carbonate / dimethyl sulfoxide; benzene / 105 °C / Inert atmosphere 2: methanol; sodium tetrahydridoborate / 0 - 10 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
29.86% | With potassium fluoride; bis(tri-tertiary-butylphosphine)palladium(0) In tetrahydrofuran at 40℃; for 12h; Inert atmosphere; | 15.4 Step 4: Synthesis of methyl (1S,3S)-3-((4-cyano-2-(3-formylthiophen-2-yl)pyrimidine-5-yl)oxy)cyclohexanecarboxylate (I-15E) (1S,3S)-methyl-3-((4-cyano-2-(3-formylthiophen-2-yl)pyrimidin-5-yl)oxy)cyclohexanecarboxylate(I-15E) Methyl (1S,3S)-3-((2-chloro-4-cyanopyrimidinebutan-5-yl)oxy)cyclohexanecarboxylate (400 mg, 1.35 mmol),(3-Formylthiophen-2-yl)boronic acid (316.45 mg, 2.03 mmol) and potassium fluoride (471.50 mg, 8.12 mmol) were dissolved in tetrahydrofuran (3 mL),Under nitrogen protection, bis(tri-tert-butylphosphine)palladium (69.13 mg, 135.26 μmol) was added to the reaction solution, followed by nitrogen replacement three times, and the reaction was carried out at 40° C. for 12 hours.After the reaction was completed, the reaction solution was directly purified by large plate preparation (silica gel, ethyl acetate: petroleum ether=3:1) to obtain a yellow oily substance(1S,3S)-3-((4-cyano-2-(3-formylthiophen-2-yl)pyrimidin-5-yl)oxy))cyclohexanecarboxylic acid methyl ester (I-15E)( 150 mg, 29.86% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93.38% | With potassium fluoride; bis(tri-tertiary-butylphosphine)palladium(0) In tetrahydrofuran at 20℃; for 4h; Inert atmosphere; | 2.1 The first step: Synthesis of methyl (1S,3S)-3-((6-(3-formylthiophen-2-yl)-2-methylpyridine-3-yl)oxy)cyclohexane-1-carboxylate (I-2A)methyl(1S,3S)-3-((6-(3-formylthiophen-2-yl)-2-methylpyridin-3-yl)oxy)cyclohexane-1-carboxylate(I-2A) In room temperature,Methyl (1S,3S)-3-((6-bromo-2-methylpyridin-3-yl)oxy)cyclohexane-1-carboxylate (2.2 g, 6.70 mmol) (Intermediate B) ,(3-Formyl-2-thienyl)boronic acid (2.09 g, 13.41 mmol) and potassium fluoride (2.34 g, 40.22 mmol) were added to tetrahydrofuran (30 mL),Then, under nitrogen protection, bis(tri-tert-butylphosphine)palladium (274.06 mg, 536.26 μmol) was added, and the mixture was stirred at room temperature for 4 hours.The reaction solution was diluted with water (30 mL), then extracted with ethyl acetate (30 mL×2), and the organic layers were combined to obtain a crude product.Separation and purification with silica gel column (petroleum ether:ethyl acetate V/V)=15:1-1:1) to obtain yellow oily compoundMethyl (1S,3S)-3-((6-(3-formylthiophen-2-yl)-2-methylpyridin-3-yl)oxy)cyclohexane-1-carboxylate (I- 2A) (2.25 g, 93.38% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76.11% | With potassium fluoride; bis(tri-tertiary-butylphosphine)palladium(0) In tetrahydrofuran at 20℃; for 10h; Inert atmosphere; | 1.3 The third step: Synthesis of methyl (1S,3S)-3-((2-(3-formylthiophen-2-yl)-4-methylpyrimidine-5-yl)oxy)cyclohexane-1-carboxylate (I-1D) methyl(1S,3S)-3-((2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl)oxy)cyclohexane-1-carboxylate(I-1D) At room temperature, (3-formylthiophen-2-yl)boronic acid (2.13 g, 13.67 mmol), Methyl (1S,3S)-3-((2-bromo-4-methylpyrimidin-5-yl)oxy)cyclohexane-1-carboxylate (3 g, 9.11 mmol), Palladium tri-tert-butylphosphine (400 mg, 782.70 μmol) and potassium fluoride (3.18 g, 54.68 mmol) were added to a solution of tetrahydrofuran (50 mL),Nitrogen was replaced, followed by stirring at room temperature for 10 hours.The reaction solution was concentrated under reduced pressure to obtain a crude product.Use silica gel column separation and purification (petroleum ether: ethyl acetate V/V) = 10: 1-5: 1) to obtain the compoundMethyl (1S,3S)-3-((2-(3-formylthiophen-2-yl)-4-methylpyrimidin-5-yl)oxy)cyclohexane-1-carboxylate (I- 1D) (2.5 g, 76.11% yield). |
Tags: 17303-83-2 synthesis path| 17303-83-2 SDS| 17303-83-2 COA| 17303-83-2 purity| 17303-83-2 application| 17303-83-2 NMR| 17303-83-2 COA| 17303-83-2 structure
[ 1186026-19-6 ]
(4-Formylthiophen-2-yl)boronic acid
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(4-Formylthiophen-2-yl)boronic acid
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(3-Acetylthiophen-2-yl)boronic acid
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