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CAS No. : | 93249-44-6 | MDL No. : | MFCD02093762 |
Formula : | C8H7FO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QAWILFXCNRBMDF-UHFFFAOYSA-N |
M.W : | 138.14 | Pubchem ID : | 3277823 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 36.75 |
TPSA : | 17.07 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.83 cm/s |
Log Po/w (iLOGP) : | 1.77 |
Log Po/w (XLOGP3) : | 1.85 |
Log Po/w (WLOGP) : | 2.37 |
Log Po/w (MLOGP) : | 2.21 |
Log Po/w (SILICOS-IT) : | 2.86 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.24 |
Solubility : | 0.795 mg/ml ; 0.00575 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.83 |
Solubility : | 2.05 mg/ml ; 0.0148 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.98 |
Solubility : | 0.144 mg/ml ; 0.00104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.08 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
With potassium carbonate; In ISOPROPYLAMIDE; at 155℃; for 22h; | EXAMPLE 7; Step 7A: Compound 7a; To a solution of <strong>[93249-44-6]2-fluoro-5-methyl-benzaldehyde</strong> (50.034 g, 362.2 mmol) and 1-BOC-piperazine (134.926 g, 724.4 mmol) in 100 mL of N, N-dimethylacetamide (DMA) was added K2CO3 (125.148 g, 905.5 mmol). The reaction mixture was heated and stirred at 155 C for 22 hours. The reaction mixture was cooled to room temperature and filtered. The filter was washed with 500 mL of EtOAc. Solvents of the solution were removed in vacuo to give a dark brown tar which was diluted with EtOAc (300 mL). The solution was washed with water (2 x 150 mL) followed by 5% aqueous HC1 (300 mL). The acidic aqueous layer was extracted with EtOAc (250 mL). The combined organic solution was washed with brine (300 mL), dried and the solvent was removed to give a dark yellow solid. Crystallization from EtOAc (-10-20 mL, washed with 10% EtOAc/Hexanes) gave the 7a as a yellow crystalline solid (48. 059 g, 44%). The mother liquor was condensed and dissolved in 30% EtOAc/Hexanes (250 mL) and passed through silica plug (D 50mm x L 50mm). The silica plug was washed with 30% EtOAc/Hexanes and evaporation gave a yellow solid which was recrystallized to give 18.706 g of 7a. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With titanium tetrachloride; In dichloromethane; at 20℃; for 5h; | To a solution of 4-fluorotoluene (21.5 g) and dichloromethylmethylether (56.1 g) in dichloromethane (160 ml) was added dropwise at room temperature a solution of titanium tetrachloride (92.6 g) in dichloromethane (50 ml), and the mixture was stirred at the same temperature for 5 hours. The reaction solution was poured into ice, and the organic layer was washed with water, sodium hydrogen carbonate solution, water and saturated brine, and dried with magnesium sulfate. Under reduced pressure, the solvent was evaporated to give oil of a mixture of 2-fluoro-5-methylbenzaldehyde and 5-fluoro-2-methylbenzaldehyde (about 1:7) (28.1 g). To a mixture of acetone (160 ml), sodium hydroxide (6.4 g) and water (200 ml) was added dropwise at 0 C. a mixture of 2-fluoro-5-methylbenzaldehyde and 5-fluoro-2-methylbenzaldehyde (about 1:7) (28.1 g) in acetone (40 ml), and the mixture was stirred at the same temperature for 1 hour. To the mixture was added 1N hydrochloric acid (160 ml), and acetone was evaporated under reduced pressure. The residue was extracted with ethyl acetate, and the organic layer was washed with water and saturated brine and concentrated under reduced pressure. The residue was purified with silica gel column chromatography (ethyl acetate-hexane) to give 4-(2-fluoro-5-methylphenyl)-3-buten-2-one (18.2 g). To a solution of 20% sodium ethoxide in ethanol (1.4 g) was added at room temperature diethyl malonate (3.3 g) and then was added little by little 4-(2-fluoro-5-methylphenyl)-3-buten-2-one (3.5 g), and the reaction mixture was stirred at room temperature for 30 minutes, refluxed for 2 hours and cooled. The solvent was evaporated, and to the residue was added water. The aqueous layer was washed with ethyl acetate and concentrated. To the residue was added 2M sodium hydroxide (11 ml), and the mixture was refluxed for 2 hours and cooled. To the mixture was added 2.5M sulfuric acid (11 ml) for 5 minutes, and the mixture was refluxed for 30 minutes and cooled. Precipitated crystals were filtered, washed with water and isopropylether to give 5-(2-fluoro-5-methylphenyl)cyclohexane-1,3-dione (1.6 g) as colorless crystals. mp 174 C. (decomp.). 1H-NMR(CDCl3-DMSO-d6) delta: 2.31 (3H,s), 2.47-2.93 (4H,m), 3.48-3.68 (1H,m), 5.56 (1H,s), 6.77-7.30 (1H,br), 6.86-7.07 (3H,m). | |
With aluminum (III) chloride; In dichloromethane; at 20℃; for 2.08333h;Cooling with ice; | 2a (502.0 mg, 4.36 mmol) was added to a mixture of 3e (383.5 mg, 3.48 mmol) and AlCl3 (560.4 mg, 4.21 mmol) in CH2Cl2 (3.5 mL) over a period of 5 min with cooling in an ice bath. The mixture was stirred at room temperature for 2 h. Standard work-up gave the formylation product (586.0 mg). The crude product was purified by bulb-to-bulb distillation (150C, 5 Torr) afforded 275.3 mg (57%) of an inseparable isomer mixture (85:15) as a colorless liquid. Major product: 2-fluoro-5-methylbenzaldehyde (4e); 1H-NMR (300MHz, CDCl3) delta: 2.37 (s, 3H), 7.06 (dd, J = 10.2, 8.4 Hz, 1H), 7.37-7.43 (m, 1H), 7.66 (dd, J = 6.3, 2.1Hz,1H), 10.34 (s, 1H). GC-MS: m/z = 138 (M+, 74%), 137 (91%), 109 (100%), 83 (51%). Minor product: 5-fluoro-2-methylbenzaldehyde (5e); 1H-NMR (300 MHz, CDCl3) delta: 2.64 (s, 1H), 7.18 (dd, J = 8.7, 2.7 Hz, 1H), 7.23-7.25 (m, 1H), 7.50 (dd, J = 8.7, 2.7 Hz, 1H), 10.26 (d, J = 1.8 Hz, 1H). GC-MS: m/z = 138 (M+, 53%), 137 (44%), 109 (100%), 83 (35%). The NMR spectroscopic data matched with those of ref. 22. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With cesium fluoride; In DMF (N,N-dimethyl-formamide); at 55℃; for 2h; | Under nitrogen at room temperature, to a solution of tert-butyl [(2R)-2-(3-chlorophenyl)-2-hydroxyethyl][(1R)-1-methyl-2-[4-[(triisopropylsilyl)thio]phenyl]ethyl]carbamate (0.92 g) in N,N-dimethylformamide (10 ml) was added <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (242 mg) and cesium fluoride (266 mg), and the mixture was stirred at 55 C. for 2 hours.The resulting mixture was poured into water and the aqueous mixture was extracted with ethyl acetate.The organic layer was washed successively with water (two times) and brine, dried over anhydrous magnesium sulfate and evaporated under reduced pressure.The residue was purified by column chromatography on silica gel (hexane/ethyl acetate=6:1 to 4:1) to give tert-butyl [(2R)-2-(3-chlorophneyl)-2-hydroxyethyl][(1R)-2-[4-[(2-formyl-4-methylphenyl)thio]-phenyl]-1-methylethyl]carbamate (512 mg). (+)ESI-MS (m/z): 562, 564 (M+Na)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In dimethyl sulfoxide; at 130℃; for 20h; | Compound 26d (179 mg, 0.38 mmol), <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (0.070 mL, 0.57 mmol), potassium carbonate (50 mg, 0.36 mmol) and DMSO (0.50 mL) were combined and heated at 130 C for 20 h. The mixture was cooled, diluted with ethyl acetate (10 mL) and washed three times with aqueous sodium chloride (5 mL). The organic layer was dried (MGS04) and concentrated to afford 94 mg OF 35A as a brown oil. LC-MS 593 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Reference Example 3; 3-(2-Fluoro-5-methylphenyl)propionic acid; Piperidine (0.3 ml) was added to a pyridine (50 ml) solution of <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (4.2 g) and malonic acid (16 g), followed by heating under reflux for 3 hours. After completion of the reaction, the solvent was evaporated under reduced pressure, water was added, and this was neutralized with 1 N hydrochloric acid added thereto with stirring. The precipitated matter was collected by filtration, and the resulting (2E)-3-(2-fluoro-5-methylphenyl)acrylic acid was dissolved in a mixed solvent (70 ml) of THF and EtOH, followed by stirring with 10% Pd-C (0.5 g) in a hydrogen atmosphere at room temperature for 12 hours. The insoluble matter was removed by filtration, and the solvent was evaporated under reduced pressure to obtain the compound (5.1 g) of Reference Example 3. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In 1,4-dioxane; at 120℃; for 72h; | Step 1: [3-(2-Fo?nyl-4-methyl-phenoxy)-phenyl]-acetic acid ethyl ester [00407] (3-Hydroxy-phenyl)-acetic acid ethyl ester (l.Og, 5.2mmol), <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (0.72g, 5.2mmol), and potassium carbonate (1.44g, 10.4mmol) were combined in 1,4-dioxane (3OmL) and heated to 12O0C for 3 days. After work-up, the crude material was purified by silica gel chromatography (0-20% EtO Ac in hexanes) to give the desired product (0.2Og). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | A suspension of Na2S.H20 (4.79 g, 61.41 mmol) and MgSO4 (10.87 g, 90.31 mmol) inNMP (100 mL) was stirred at 80C for a period of 30 mm under argon atmosphere. To theresulting reaction mixture was added a solution of 2-Fluoro-5-methyl benzaldehyde (5 g, 36.12 mmol) in NMP (25 mL) drop wise at 80C and stuffing was continued for 30 mm at 80C. Then the reaction mixture was cooled in an ice-bath gradually. To the resulting reaction mixture was added acetic anhydride (6 mL) drop wise and the reaction mixture was stuffed for 30 mm.Progress of the reaction was monitored by TLC. Then the reaction mixture was partitioned between water and ethyl acetate, organic layer was separated off, dried over anhydrous sodium sulfate and concentrated under reduced pressure to get the crude compound. The crude compound thus obtained was purified by flash-chromatography (30% ethyl acetate in hexane) to afford S-(2-formyl-4-methyl-phenyl) ethanethioate (3.3 g, 47%) as brown color solid.LC-MS:194.25 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | With potassium carbonate; In N,N-dimethyl-formamide; at 120℃; for 12h;Inert atmosphere; | Step C: (R)-tert-Butyl 3-benzyl-4-(3-(2-(2-formyl-4-methylphenoxy)-5-methylphenyl)propanoyl)piperazine-1-carboxylate (R)-tert-Butyl 3-benzyl-4-(3-(2-hydroxy-5-methylphenyl)propanoyl)piperazine-1-carboxylate (150 mg, 0.342 mmol) was dissolved in dimethylformamide (0.5 mL) and potassium carbonate was added (95.0 mg, 0.687 mmol). To the stirred mixture was added <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (469 mg, 3.40 mmol) and the reaction was stirred for 12 h at 120 C. The dark brown solution was then cooled to room temperature, diluted with ethyl acetate (20 mL) and washed with water (3*20 mL) and brine (10 mL). The organic layer was dried (Na2SO4) and concentrated to a dark brown oil in vacuo. Purification of the oil via column chromatography (20-35% ethyl acetate in hexanes) yielded the title compound as a white solid (82 mg, 43%). ESI-MS: m/z 557.4 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | General procedure: Diselenide was added to a solution of thiol (equivalents are given in table) in 2 mL of anhydrous solvent under a N2 atmosphere. The reaction mixture was stirred for 30 min at a given temperature in table. The haloaryl aldehyde (100 mg) was added to the reaction mixture in a portion and the mixture was stirred at a given temperature for 15 min. A base (equivalents are given in table) was added to the reaction mixture and stirring was continued for an additional 15 min. The progress of the reaction was followed by TLC analysis. When the starting material was disappeared, the mixture was concentrated in vacuo and the residue was extracted with CH2Cl2 (3 × 25 mL). The combined organic layer was dried over anhydrous MgSO4 and the solvent was removed in vacuo. The crude product was purified by silica-gel column chromatography, eluting with an ethyl acetate-hexane solution. Yields are given in table. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Preparation 68: l-(2-Fluo thanolTo a solution of <strong>[93249-44-6]2-fluoro-5-methyl-benzaldehyde</strong> (5.0g, 36.2mmol) and nitromethane (2.35mL, 43.5mmol) in MeOH (90mL) at 0 C was added a solution of NaOH (1.52g, 38.0mmol) in H20 ( 15mL) dropwisc over 10 min and the resulting reaction mixture was stirred at r.t. for 50 min. The reaction mixture was poured into saturated aqueous NII4C1 solution and extracted with DCM (3 x). The combined organics were washed with brine, dried (MgS04), filtered and concentrated in vacuo to afford the title compound: NMR delta? (300MHz, CDC13): 7.34-7.30 (m, 1H), 7.15-7.10 (m, 1 H), 7.0-6.9 (m, 1H), 5.71-5.70 (m, 1H), 4.63-4.57 (m, 2H), 2.93 (br. s, 1H), 2.33 (s, 3H). | ||
With sodium hydroxide; In methanol; water; at 0 - 20℃; for 1h; | Preparation 58: l-(2-Fluoro-5-methyl-phenyl)-2-nitro-ethanolTo a solution of 2 -fluoro-5 -methyl -benzaldehyde (5.0g, 36.2mmol) and nitromethane(2.35mL, 43.5mmol) in MeOH (90mL) at 0 C was added a solution of NaOH (1.52g, 38.0mmol) in ¾0 (15mL) dropwise over 10 min and the resulting reaction mixture was stirred at r.t. for 50 min. The reaction mixture was poured into saturated aqueous NH4CI solution and extracted with DCM (3 x). The combined organics were washed with brine, dried (MgSC^), filtered and concentrated in vacuo to afford the title compound: H NMR 8H (300MHz, CDCI3): 7.34-7.30 (m, 1H), 7.15-7.10 (m, 1H), 7.0-6.9 (m, 1H), 5.71-5.70 (m, 1H), 4.63-4.57 (m, 2H), 2.93 (br. s, 1H), 2.33 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With iodine; potassium carbonate; In tert-butyl alcohol; at 70℃; for 3.5h; | General procedure: To a solution of the aldehyde 1aev (1 eq.) in tert-butanol(9.0 ml/mmol) the diamine (1.1 eq.)was added and the solutionwasstirred at 70 C for 30 min K2CO3 (4 eq.) and I2 (1.25 eq.) was addedat 70 C and the mixture was stirred at this temperature for further3 h. The mixture was cooled down to rt and Na2S2O3 was addeduntil the iodine color almost disappear. The organic layer wasseparated and the solvent was removed in vacuo. The received solid was dissolved in water (7.5 ml/mmol) and 2 N NaOHaq was addeduntil pH 12e14. The aqueous layer was separated with CHCl3(3 3.75 ml/mmol), the combined organic layers were dried(Na2SO4) and the solvent was removed in vacuo. The product can beused without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | In N,N-dimethyl-formamide; for 4h;Reflux; | General procedure: A mixture of a 6-(arylamino)pyrimidine-2,4(1H,3H)-dione 3a (1 equiv) and a 2-halo- or 2-tosyl-benzaldehyde 4 (X = F, Cl, or OTs; 1.2 equiv) in DMF (10 mL/mmol 3a) was heated under reflux for 4 h. After cooling, the solution was evaporated under reduced pressure and the residue was purified by flash chromatography (5:95 MeOH-CH2Cl2) to afford the product. 7-Methyl-10-phenyl-2H,3H,4H,10H-pyrimido[4,5-b]quinol-ine-2,4-dione (81)Preparedusing general method 5.7 from 3a (R5-7= H) and 4 (R1,3,4= H, R2 = Me, X = F). Yellow solid (54.8 mg,55%). Mp: 342-344 oC (dec); IR (KBr): 3,437 (NH), 1,703 (C=O), 1,649(C=O), 1,609 (C=C) cm-1; 1H-NMR: delta 2.40 (3H, s, Me), 6.62 (1H, d, J = 8.8 Hz, C9-H), 7.41(2H, d, J = 7.7 Hz, Ph 2-H), 7.57 (1H, dd, 4J = 1.74Hz, 3J = 8.8 Hz, C8-H), 7.60-7.72 (3H, m, Ph-H), 8.00 (1H, s,C6-H), 9.02 (1H, s, C5-H), 11.04 (1H, s, N3-H); 13C-NMR: delta 20.64 (CH3), 115.99 (Cq),117.50 (CH), 121.41 (Cq), 128.84 (CH), 129.77 (CH), 130.66 (CH), 130.84 (CH),134.41 (Cq), 136.95 (CH), 138.18 (Cq), 140.46 (Cq), 142.51 (CH), 158.74 (Cq),158.74 (Cq), 162.41 (Cq); anal. RP-HPLC: tR1.37 min (96.2%, A), 4.24 min (96.8%, B); HRMS (ESI+): calcd for C18H14N3O2[M+H]+ 304.1086, found 304.0836. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | In N,N-dimethyl-formamide; for 4h;Reflux; | General procedure: A mixture of a 6-(arylamino)pyrimidine-2,4(1H,3H)-dione 3a (1 equiv) and a 2-halo- or 2-tosyl-benzaldehyde 4 (X = F, Cl, or OTs; 1.2 equiv) in DMF (10 mL/mmol 3a) was heated under reflux for 4 h. After cooling, the solution was evaporated under reduced pressure and the residue was purified by flash chromatography (5:95 MeOH-CH2Cl2) to afford the product. 10-(2-Fluorophenyl)-7-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinol-ine-2,4-dione (88)Prepared using general method 5.7 from 3a (R5 = F, R6,7= H) and 4 (R1,3,4 = H, R2= Me, X = F). Yellow solid (67.9 mg, 68%). Mp: 317-319 oC;IR (KBr): 3,423 (NH), 1,705 (C=O), 1,657 (C=O), 1,609 (C=C) cm-1; 1H-NMR:delta 2.42 (3H, s, Me), 6.74 (1H, d, J= 8.7 Hz, C9-H), 7.49-7.65 (4H, m, C8-H & Ph-H), 7.69-7.76 (1H, m,Ph-H), 8.04 (1H, s, C6-H), 9.07 (1H, s, C5-H), 11.14 (1H, s, N3-H); 13C-NMR:delta 20.63 (CH3), 115.86(Cq), 116.65 (CH), 117.65 (CH, d, J = 18.79 Hz), 121.42 (Cq), 125.06(Cq, d, J = 13.71 Hz), 126.56 (CH, d, J = 3.05 Hz), 130.98 (CH),131.26 (CH), 132.50 (CH, d, J = 6.38 Hz), 134.95 (Cq), 137.50 (CH),139.62 (Cq), 143.12 (CH), 156.77 (Cq), 157.61 (Cq, d, J = 248.01 Hz),158.59 (Cq), 162.17 (Cq); anal. RP-HPLC: tR1.53 min (98.1%, A), 4.49 min (100%, B); HRMS (ESI+): calcd for C18H13FN3O2[M+H]+ 322.0992, found 322.0960. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
48% | In N,N-dimethyl-formamide; for 4h;Reflux; | General procedure: A mixture of a 6-(arylamino)pyrimidine-2,4(1H,3H)-dione 3a (1 equiv) and a 2-halo- or 2-tosyl-benzaldehyde 4 (X = F, Cl, or OTs; 1.2 equiv) in DMF (10 mL/mmol 3a) was heated under reflux for 4 h. After cooling, the solution was evaporated under reduced pressure and the residue was purified by flash chromatography (5:95 MeOH-CH2Cl2) to afford the product. 10-(4-Chlorophenyl)-7-methyl-2H,3H,4H,10H-pyrimido[4,5-b]quinol-ine-2,4-dione (85)Preparedusing general method 5.7 from 3a (R5,6= H, R7 = Cl) and 4(R1,3,4 = H, R2 = Me, X = F). Yellowsolid (47.6 mg, 48%). Mp: > 350 oC; IR (KBr): 3,434 (NH), 1,701(C=O), 1,668 (C=O), 1,608 (C=C) cm-1; 1H-NMR: delta 2.49 (3H, s, Me), 6.70 (1H, d, J =8.8 Hz, C9-H), 7.47 (2H, d, AA?BB? system, J = 8.6 Hz, Ph 2-H), 7.58 (1H,dd, 4J = 1.9 Hz, 3J = 8.8 Hz, C8-H), 7.76(2H, d, AA?BB? system, J = 8.6 Hz, Ph 3-H), 8.01 (1H, s, C6-H), 9.03(1H, s, C5-H), 11.07 (1H, s, N3-H); 13C-NMR: delta 20.68 (CH3), 116.01 (Cq), 117.48 (CH), 121.44 (Cq),130.23 (Cq), 130.76 (CH), 130.93 (CH), 134.46 (Cq), 134.49 (Cq), 137.02 (CH),137.04 (CH), 140.28 (Cq), 142.61 (CH), 156.74 (Cq), 158.85 (Cq), 162.36 (Cq); anal.RP-HPLC: tR 2.50 min(97.4%, A), 5.74 min (99.1%, B); HRMS (ESI+): calcd for C18H13ClN3O2[M+H]+ 338.0697, found 338.0670. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: A solution of ethyl 2-cyanoacetate (3.0 mmol), benzaldehyde (3.0 mmol) and piperidine (0.3 mmol) in 20 mL dichloromethane was stirred for 2 h at room temperature. Then 2-chloro-5-((2-(2-(furan-2-yl)-1-nitrovinyl)-4,5-dihydro-1H-imidazol-1-yl)methyl)pyridine (2.0 mmol) was added to the mixture. The reaction progress was monitored by TLC. On completion of the reaction, the mixture was concentrated under reduced pressure and the crude product was subjected to chromatography on silica gel to afford the pure product 9a. Compounds 9b-9l were synthesized analogously. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With sodium hydroxide; In ethanol;Reflux; | General procedure: The 2-thioxo-4-thiazolidinone (1mmol), benzaldehydes (1 mmol) and NaOH (1.0 mmol) were added to ethanol withtotal volume of 15 mL. The reaction mixture was heated to reflux and stirredfor 2-24 h. After cooling to room temperature, the mixture was concentrated under reduced pressure, neutralized to pH 7.0 with dilute hydrochloric, and then extracted with ethyl acetate (3×100 mL). The combined organic extracts were washed with brine, dried over anhydrous Na2SO4, and concentrated. The resulting residue was recrystallization from ethanol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 4h; | A mixture of <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (2.0 g, 14 mmol), ethyl 2-mercaptoacetate (1.8 g, 17 mmol) and potassium carbonate (4.0 g, 29 mmol) in N, N-dimethylformamide (30 mL) was stirred at 80 C for 4 hours. On completion, the mixture was poured into ice-water, resulting in formation of a solid. The mixture was stirred for 30 min., and the solid was collected by filtration, washed with water and dried in vacuo to give compound B-108 (2.2 g, 74% yield) as a yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With iodine; potassium carbonate; In tert-butyl alcohol; at 70℃; for 3.5h; | General procedure: To a solution of the aldehyde 1aev (1 eq.) in tert-butanol(9.0 ml/mmol) the diamine (1.1 eq.)was added and the solutionwasstirred at 70 C for 30 min K2CO3 (4 eq.) and I2 (1.25 eq.) was addedat 70 C and the mixture was stirred at this temperature for further3 h. The mixture was cooled down to rt and Na2S2O3 was addeduntil the iodine color almost disappear. The organic layer wasseparated and the solvent was removed in vacuo. The received solid was dissolved in water (7.5 ml/mmol) and 2 N NaOHaq was addeduntil pH 12e14. The aqueous layer was separated with CHCl3(3 3.75 ml/mmol), the combined organic layers were dried(Na2SO4) and the solvent was removed in vacuo. The product can beused without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With potassium carbonate; In methanol; at 70℃; for 2h;Sealed tube; | To an oven dried 20 mL scintillation vial under ambient atmosphere, was added 2-fluoro-5-methyl benzaldehyde (552 mg, 4.00 mmol, 1.0 equiv), TosMic (929 mg, 4.76 mmol, 1.2 equiv), K2CO3 (1.82 g, 13.2 mmol, 3.3 equiv) and MeOH (8.5 mL). The vial was sealed with a Teflon lined cap and stirred at 70 C for 2 h. Two of these same reactions were set up and combined for purification. At the end of the reaction the reaction vials were cooled to room temperature and the reaction mixture was filtered to remove the solid residues. The filtrate was concentrated and chromatographed on a silica gel column using 80/20 hexanes/EtOAc (Rf = 0.46 in 80% hexanes/20% ethyl acetate) yielded product 12 as a light yellow solid (1.42 g, 100% yield). mp = 73-74 C. IR (neat): 1500, 1215, 1112, 1093, 1044, 954, 814, 757, 642 cm-1. 1H NMR (CDCl3): delta 7.94 (s, 1H), 7.56 (d, J = 7.2 Hz, 1H), 7.49 (d, J = 3.9 Hz, 1H), 7.12-7.02 (multiple peaks, 2H), 2.38 (s, 3H). 13C NMR (CDCl3): delta 157.0 (d, J = 247 Hz), 150.0, 146.0 (d, J = 3.0 Hz), 133.9 (d, J = 3.6 Hz), 130.1 (d, J = 8.0 Hz), 126.3 (d, J = 2.9 Hz), 125.5 (d, J = 12.4 Hz), 115.55 (d, J = 20.5 Hz), 115.58 (d, J = 14.5 Hz), 20.6. HRMS Calcd for C10H8FNO 177.0590; Found: 177.0587. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.2 g | With sodium tris(acetoxy)borohydride; acetic acid; In dichloromethane; at 20℃; for 12h; | Step 2. Preparation of (S)-/V-(1-(2-fluoro-5-methylbenzyl)-3-methylpyrrolidin-3- yl)acetamide To a solution of (S)-/V-(3-methylpyrrolidin-3-yl)acetamide (0.240 g, 1.6 mmol) and <strong>[93249-44-6]2-fluoro-5-methyl-benzaldehyde</strong> (0.233 g, 1.6 mmol) in dichloromethane (2 ml_) was added acetic acid (0.101 g, 1.6 mmol), followed by the addition of sodium triacetoxy borohydride (0.358 g, 1.6 mmol). The reaction mixture was stirred at ambient temperature for 12 h. Water (10 ml_) was added to it, and the mixture was extracted with ethyl acetate (3 chi 20 ml_). The combined organic phase was washed with brine (3 x 10 ml_), dried over anhydrous sodium sulfate, and filtered. Concentration of the filtrate in vacuo and purification of the residue by reverse phase column chromatography, eluting with a gradient of acetonitrile in water containing 0.1 % of ammonium hydroxide, afforded the title compound as a colorless oil (0.200 g, 0.757 mmol): H NMR (400 MHz, CDCI3) 7.45 (d, J = 6.8 Hz, 1 H), 7.23-7.12 (m, 2H), 4.18- 4.06 (m, 2H), 3.76 (d, J = 11.2 Hz, 1 H), 3.64-3.53 (m, 1 H), 3.05 (dt, J = 10.2, 4.4 Hz, 1 H), 2.84-2.74 (m, 1 H), 2.70 (d, J = 1 1.2 Hz, 1 H), 2.27 (s, 3H), 1.98 (td, J = 13.6, 8.8 13.6 Hz, 1 H), 1.91 (s, 3H), 1.59 (s, 3H), NH not observed; MS (ES+) m/z 265.1 (M + 1) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | With caesium carbonate; In N,N-dimethyl-formamide; at 140℃; for 16h;Inert atmosphere; | General procedure: To a suspension of 2-methylindole-3-carboxaldehyde (7a) (200 mg, 1.26 mmol) and Cs2CO3 (1.34 g, 3.80 mmol) in N,N-dimethylformamide (4 mL) was added 2-fluorobenzaldehyde (210 muL, 1.99 mmol) under a nitrogen atmosphere. The reaction mixture was heated at 140 C until the indole substrate was all consumed (monitored by TLC), and then allowed to cool down to room temperature. The resulting mixture was filtered and washed with ethyl acetate (80 mL). The filtrate was washed with water (3 X 80 mL). The organic layer was dried over Na2SO4 and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (EtOAc/hexanes = 1:3) to afford the desired indolo[1,2-a]quinoline. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With caesium carbonate; In N,N-dimethyl-formamide; at 140℃; for 16h;Inert atmosphere; | General procedure: To a suspension of 2-methylindole-3-carboxaldehyde (7a) (200 mg, 1.26 mmol) and Cs2CO3 (1.34 g, 3.80 mmol) in N,N-dimethylformamide (4 mL) was added 2-fluorobenzaldehyde (210 muL, 1.99 mmol) under a nitrogen atmosphere. The reaction mixture was heated at 140 C until the indole substrate was all consumed (monitored by TLC), and then allowed to cool down to room temperature. The resulting mixture was filtered and washed with ethyl acetate (80 mL). The filtrate was washed with water (3 X 80 mL). The organic layer was dried over Na2SO4 and concentrated under reduced pressure. The residue was purified by flash column chromatography on silica gel (EtOAc/hexanes = 1:3) to afford the desired indolo[1,2-a]quinoline. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With sodium tris(acetoxy)borohydride; acetic acid; In dichloromethane; at 20℃; for 12h; | General procedure: To a stirred solution of compound 1 or 2 (1.0 mmol) in anhydrousCH2Cl2 (10 mL) were added WCHO (1.2 mmol), AcOH (72.0 mg,1.2 mmol) and NaBH(OAc)3 (318.0 mg, 1.5 mmol). After stirring for12 h at room temperature, the reaction mixture was washed withNaHCO3 aq, and then concentrated. The residue was purified by flash column chromatography (EtOAc : PE=1 : 10) to afford the compounds3, 5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | In dimethyl sulfoxide; at 120℃; for 0.5h;Microwave irradiation; Inert atmosphere; | General procedure: A mixture of 2-fluorobenzaldehyde (2.0 mmol), hydroxybenzaldehyde (2.4 mmol), K2CO3 (0.828 g, 6.0 mmol) and dry DMSO (4.0 mL) in a 30 mL microwave vial was irradiated at 120 for 30 min under nitrogen. It was then cooled to room temperature and diluted with ethyl acetate (10 mL). The resulting mixture was filtered through a pad of celite and the residue thus retained was washed with ethyl acetate (30 mL). The combined filtrates were washed with water (10 mL × 3). The combined organic layers were dried over Na2SO4, filtered, concentrated under reduced pressure, and purified by column chromatography (petroleum ether / ethyl acetate = 10:1) to give the product 1h-i (78-83% yield). 2,2'-oxydibenzaldehyde (1h). Yield: 83% (375.2 mg); white solid; 1H NMR (400 MHz, CDCl3) delta 10.50 (s, 2H), 7.99 (dd, J = 7.8, 1.8 Hz, 2H), 7.59 (ddd, J = 8.4, 7.4, 1.8 Hz, 2H), 7.29 (dd, J = 10.4, 4.7 Hz, 2H), 7.02 - 6.91 (m, 2H). MS (GC-MS): m/z 226.0 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With caesium carbonate; In dichloromethane; at 20℃;Inert atmosphere; | A mixture of <strong>[93249-44-6]2-fluoro-5-methylbenzaldehyde</strong> (3A) (5 g, 36.2 mmol), Cs2CO3 (17.6 g, 54.0 mmol), and (R)-2-methylpropane-2-sulfinamide (4.6 g, 38.0 mmol) in DCM (100 mL) was stirred at rt overnight under an atmosphere of Ar. The reaction mixture was filtered and the filtrate was diluted with ether (150 mL). Subsequently, the resulting suspension was filtered. The filtrate was concentrated and the residue was dried in vacuo to give 3B (8.7 g, 97%) as a yellow oil. LC-MS (ES, m/z): 242 [M+H]+; 1H NMR (400 MHz, d6-DMSO): d 8.87 (s, 1H), 7.76 (m, 1H), 7.29 (m, 1H), 7.03 (m, 1H), 2.37 (d, J = 1.0 Hz, 3H), 1.27 (s, 9H). |
Tags: 93249-44-6 synthesis path| 93249-44-6 SDS| 93249-44-6 COA| 93249-44-6 purity| 93249-44-6 application| 93249-44-6 NMR| 93249-44-6 COA| 93249-44-6 structure
[ 1378525-21-3 ]
3,6-Difluoro-2-methylbenzaldehyde
Similarity: 0.92
[ 1378525-21-3 ]
3,6-Difluoro-2-methylbenzaldehyde
Similarity: 0.92
[ 1378525-21-3 ]
3,6-Difluoro-2-methylbenzaldehyde
Similarity: 0.92
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