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CAS No. : | 135427-08-6 | MDL No. : | MFCD01631431 |
Formula : | C8H7FO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NRFKZFFVTGGEQF-UHFFFAOYSA-N |
M.W : | 138.14 | Pubchem ID : | 2734874 |
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) : | -5.4 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 2.37 |
Log Po/w (MLOGP) : | 2.21 |
Log Po/w (SILICOS-IT) : | 2.86 |
Consensus Log Po/w : | 2.32 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.62 |
Solubility : | 0.333 mg/ml ; 0.00241 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.45 |
Solubility : | 0.488 mg/ml ; 0.00353 mol/l |
Class : | 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 : | 1.04 |
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 |
---|---|---|
51% | With hydrogenchloride; In acetic acid; at 0 - 20℃; for 1.25h; | Into a suspension of diacetyl monooxime (11 g, 108.6 mmol) and 4-fluoro-3-methyl- benzaldehyde (15 g, 108.6 mmol) in acetic acid (100 ml), dry hydrogen chloride was bubbled for 30 min under ice-cooling and for additional 45 min at ambient temperature. The reaction mixture was poured onto ice water and extracted two times with ethyl acetate. The combined extracts were washed with ice water, saturated aqueous sodium bicarbonate solution (until a pH of 8 was adjusted) and brine. The organic layer was dried over sodium sulfate and the solvent removed under reduced pressure to afford the title compound (12.3 g, 55.6 mmol, 51 %) as yellow crystals. MS: 222.1 [(M+H) +,] 205.1, 176.1, 137.1, 109.1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54.1 2-(4-fluoro-3-methyl-phenyl)-4-chloromethyl-5-methyl-oxazole was prepared from <strong>[135427-08-6]4-fluoro-3-methyl-benzaldehyde</strong> in analogy to the procedure by Binggeli et al. (WO200292084). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen fluoride; boron trifluoride; at -20℃; under 15001.5 Torr; for 1h;Product distribution / selectivity; | EXAMPLE 6; A 500-mL autoclave equipped with a stirrer, three upper inlets, one bottom outlet and a jacket for controlling the inner temperature was used as the formylation reactor. After cooling the autoclave to -20C by passing a cooling medium through the jacket, 150.0 g (7.5 mol) of hydrogen fluoride and 82.6 g (0.75 mol) of 2-fluorotoluene were charged. Then, 75.9 g (1.12 mol) of boron trifluoride was added under stirring while controlling the temperature so as not to exceed -20C. After the addition of boron trifluoride, carbon monoxide was introduced into the autoclave until the inner pressure reached 2 MPa while maintaining the inner temperature at -20C. After stirring for one hour while maintaining the temperature at -20C and the pressure at 2 MPa, the reaction liquid mixture was poured into an iced water. After adding hexane and shaking thoroughly, the oil layer was separated. The oil layer was washed with water and analyzed by gas chromatography. The conversion of 2-fluorotoluene was 73.5 mol %, the selectivity to 4-fluoro-3-methylbenzaldehyde was 99.3 mol %, the selectivity to 3-fluoro-4-methylbenzaldehyde was 0.5 mol %, and the total selectivity to two isomers was 99.8 mol %.; EXAMPLE 7; The reaction and the treatment of the reaction liquid mixture were carried out in the same manner as in Example 6 except for changing the initial charge of boron trifluoride to 101.7 g (1.5 mol). The results of gas chromatography on the oil layer showed that the conversion of 2-fluorotoluene was 84.2 mol %, the selectivity to 4-fluoro-3-methylbenzaldehyde was 99.4 mol %, the selectivity to 3-fluoro-4-methylbenzaldehyde was 0.5 mol %, and the total selectivity to two isomers was 99.9 mol %.; EXAMPLE 8; The reaction and the treatment of the reaction liquid mixture were carried out in the same manner as in Example 6 except for changing the initial charge of boron trifluoride to 101.7 g (1.5 mol) and the reaction temperature to 0C. The results of gas chromatography on the oil layer showed that the conversion of 2-fluorotoluene was 80.5 mol %, the selectivity to 4-fluoro-3-methylbenzaldehyde was 99.1 mol %, the selectivity to 3-fluoro-4-methylbenzaldehyde was 0.6 mol %, and the total selectivity to two isomers was 99.7 mol %.; EXAMPLE 9; The reaction and the treatment of the reaction liquid mixture were carried out in the same manner as in Example 6 except for changing the initial charge to 100.0 g (5.0 mol) for hydrogen fluoride and 110.1 g (1.0 mol) for 2-fluorotoluene. The results of gas chromatography on the oil layer showed that the conversion of 2-fluorotoluene was 57.8 mol %, the selectivity to 4-fluoro-3-methylbenzaldehyde was 99.3 mol %, the selectivity to 3-fluoro-4-methylbenzaldehyde was 0.5 mol %, and the total selectivity to two isomers was 99.8 mol %. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
The obtained compound was dissolved in a mixture of methanol and tetrahydrofuran and sodium borohydride was added to the solution. After 1 hour of stirring, the solvent was removed and water was added to the residue. The mixture was made acidic with 10% sulfuric acid, extracted with ethyl acetate, washed with brine, dried over sodium sulfate, and evaporated in vacuo to give 4-fluoro-3-methylbenzylalcohol (1.33 g) as an oil. IR (Neat): 3300, 1500, 1250 cm-1 NMR (CDCl3, delta): 2.28 (3H, s), 4.62 (2H, s), 6.93-7.26 (3H, m) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 26 Compound 26-A: <strong>[135427-08-6]4-Fluoro-3-methyl-benzaldehyde</strong> O-methyl-oxime Reaction of <strong>[135427-08-6]4-fluoro-3-methyl-benzaldehyde</strong> with methoxylamine hydrochloride as described in the preparation of compound 3-A gave the title oxime ether as a clear oil after chromatography on silica gel (elution hexane-ethyl acetate 8:2) (100% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 71 (2S)-1-{1-[2-(4-Fluoro-3-methyl-phenyl)-5-methyl-oxazol-4-ylmethyl]-cyclopropylamino}-acetyl)-pyrrolidine-2-carbonitrile The title compound was prepared in analogy to example 60, steps A] to C] starting from 4-chloromethyl-5-methyl-2-(4-fluoro-3-methyl-phenyl)-oxazole and tert.butyl cyclopropanecarboxylate. The starting material could be prepared from <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> and 2,3-butanedione oxime as described for benzaldehyde in Chem. Pharm. Bull. 1971, 19, 2050-2057. The title compound was obtained as a white gum. MS (ISP): 397.3 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 68 (2S)-1-({2-[2-(4-Fluoro-3-methyl-phenyl)-5-methyl-oxazol-4-yl]-1,1-dimethyl-ethylamino}-acetyl)-pyrrolidine-2-carbonitrile The title compound was prepared in analogy to example 60, steps A] to C] starting from 4-chloromethyl-5-methyl-2-(4-fluoro-3-methyl-phenyl)-oxazole and methyl isobutyrate. The starting material could be prepared from <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> and 2,3-butanedione oxime as described for benzaldehyde in Chem. Pharm. Bull. 1971, 19, 2050-2057. It was obtained as a yellow solid. MS (ISP): 399.4 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With toluene-4-sulfonic acid; In methanol; cyclohexane; water; | EXAMPLE 3 Preparation of Bis(4-fluoro-3-methylbenzylidene)xylitol A one liter four-necked cylindrical shaped reaction flask equipped with a Dean-Stark trap, condenser, thermometer, nitrogen inlet, and a mechanical stirrer was charged with 35.08 g of xylitol (0.2306 mole), 600 mL of cyclohexane, 63.70 g of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (0.4611 moles), 3.00 g of p-toluenesulfonic acid, 2.5 mL of water, and 210 mL of methanol. The reaction was stirred and heated under reflux with removal of water through the Dean Stark trap. The reaction becomes very thick and additional solvent is added as needed. After about six hours, the reaction is cooled, neutralized with potassium hydroxide, and filtered. The wet cake was washed thoroughly with water and cyclohexane, dried in a vacuum oven at 110 C. to give 69.46 g of Bis(4-fluoro-3-methylbenzylidene)xylitol (as determined through standard analyses). The purity was about 95% as determined by GC. The melting point was determined to be (DSCa20 C./min) about 222.9 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With toluene-4-sulfonic acid; In methanol; cyclohexane; water; | EXAMPLE 1 Preparation of Bis(4-fluoro-3-methylbenzylidene)sorbitol A one liter four-necked cylindrical shaped reaction flask equipped with a Dean-Stark trap, condenser, thermometer, nitrogen inlet, and a mechanical stirrer was charged with 40.55 g of sorbitol (0.2226 mole), 600 mL of cyclohexane, 61.50 g of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (0.4452 moles), 2.90 g of p-toluenesulfonic acid, 2.4 mL of water, and 210 mL of methanol. The reaction was stirred and heated under reflux with removal of water through the Dean Stark trap. The reaction becomes very thick and additional solvent is added as needed. After about six hours, the reaction is cooled, neutralized with potassium hydroxide, and filtered. The wet cake was washed thoroughly with water and cyclohexane, dried in a vacuum oven at 110 C. to give 74.20 g of Bis(4-fluoro-3-methylbenzylidene)sorbitol (as determined through Infrared Spectroscopy, Gas Chromatography/Mass Spectrometry, 1H NMR, and C13 NMR, all collectively hereinafter referred to as "standard analyses"). The purity was about 95% as determined by gas chromatography (GC). The melting point was determined to be [by Differential Scanning Calorimetry (DSC)a20 C/min] about 237.8 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium formate; In CO; N,N-dimethyl-formamide; | Example 7 4-Fluoro-3-methyl-benzaldehyde 2.85 g of 5-bromo-2-fluorotoluene, 0.21 g of bis(triphenyl-phosphine)palladium dichloride and 1.53 g of sodium formate were placed in a flask fitted with a reflux condenser and a gas inlet tube, 15 ml of DMF were added and the mixture was stirred and heated at 110 C. while passing in CO. After conversion was complete (GC monitoring), the reaction mixture was allowed to cool to 21 C. and the catalyst was separated off by filtration through silica gel. This gave a crude product which contained >98% of 4-fluoro-3-methyl-benzaldehyde (percentage is based on the areas in the GC). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With NaH; In dimethyl sulfoxide; | EXAMPLE 87A 3-Methyl-4-phenoxybenzaldehyde Phenol (2.58 g, 24.0 mmol) in DMSO (5 mL) was added dropwise to a suspension of NaH (60%, 1.63 g, 40.4 mmol) in DMSO (10 mL) over a period of 15 minutes. After another 15 minutes, a solution of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (2.54 g, 20.5 mmol) in DMSO (5 mL) was added. The reaction was heated at 125 C. for 3 hours, then cooled to room temperature and partitioned between 1N HCl and Et2 O. The Et2 O layer was washed with 15% NaOH and brine, dried over Na2 SO4. Vacuum distillation (3.4 mm Hg, 154-8 C.) gave 2.35 g oil which was purified by chromatography using 9:1 hexane-Et2 O to afford 1.98 g (46%) of a colorless oil. 1 H NMR (CDCl3) delta9.92 (s, 1H), 7.85 (m, 2H), 7.30 (m, 1H), 7.05 (m, 3H), 6.90 (m, 2H), 2.38 (s, 3H). MS (DCl/NH3) (M+H)+ 213 and (M+H+NH3)+ 230. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE III The process as substantially described in Example II was utilized to convert 2-fluorotoluene to 4-fluoro-3-methyl benzaldehyde, using dichloromethyl methyl ether, ferric chloride and bromine. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55 mg of sodium triacetoxyborohydride are added to a stirred solution of 50 mg of 1-(4- methylamino-butyl)-3-[3-(1-methyl-1 H-tetrazol-5-yl)-phenyl]-urea and 25 mul of 4-fluoro-3- methylbenzaldehyde in 1 ml of THF. After 4 hours of stirring at ambient temperature, the mixture obtained is partitioned between ammonium hydroxide and DCM. After exhaustive extraction with DCM, the combined organic extracts obtained are dried and concentrated. 1 -{4-[N-(4-fluoro-3- methylbenzyl)-N-methylamino]butyl} -3-[3-(1 -methyl-1 H-tetrazol-5-yl)phenyl]urea is obtained. MS ESI (M+H)+ = 426.28 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | To a stirred solution of methyl (lR,25)-2-aminocyclopentanecarboxylate (310 mg, 2.17 mmol) in methanol (10 mL) under a nitrogen atmosphere, 4-fluoro-3- methyl-benzaldehyde (0.27 mL, 2.17 mmol) was added. The mixture was stirred for 10 min, and then acetic acid (0.4 mL) was added followed by sodium cyanoborohydride (340 mg, 5.42 mmol). The resulting mixture was stirred at 25 0C for 16 h, and then poured into a mixture of saturated aqueous sodium bicarbonate solution (50 mL) and ethyl acetate (100 mL). Two layers were separated and the aqueous layer was extracted with ethyl acetate. The combined organic layers were washed with saturated aqueous brine solution, dried over magnesium sulfate and filtered. The filtrate was concentrated in vacuo to afford the desired product, methyl <n="134"/>(lR,25)-2-[(4-fluoro-3-methylbenzyl)amino]cyclopentanecarboxylate (460 mg, 1.73 mmol, 80%), as a clear oil. 1H NMR (400 MHz, CDCl3) delta: 1.68 (2H, m), 1.89 (3H, m), 2.04 (IH, m), 2.28 (3H, d, / = 2.0 Hz), 2.97 (IH, m), 3.31 (IH, m), 3.71 (3H, s), 3.72 (2H, m), 6.93 (IH, t, / = 8.4 Hz), 7.07 (IH, m), 7.11 (IH, m). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In tetrahydrofuran; at 25℃; for 8h; | To a suspension of (triphenyl-15-phosphanylidene)-acetic acid methyl ester (3.6 g, 10.8 mmol) in 50 mL anhydrous THF at 25 C. was added <strong>[135427-08-6]4-Fluoro-3-methyl-benzaldehyde</strong> (1.0 g, 7.2 mmol) in 10 mL THF. The reaction mixture was stirred for 8 h at 25 C. The solvent was removed under reduced pressure and the product isolated by flash column chromatography eluding with 0% to 20% ethyl acetate/hexane to give 1.3 g of the title compound as a white solid. MS (EI) m/z 194 (M+), 163 (M-31) base peak. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
> 99% | To a suspension of 7-Carboxyheptanyltriphenylphosphonium bromide (9.240 g, 19.602 mmol) in 100 mL of benzene, was added t-BuOK (58.8 mL, 58.8 mmol, 1M in THF). The resulting mixture was refluxed for 1 h and then <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (1.43 mL, 11.761 mmol) was added via a syringe. The mixture was continued to reflux under N2 for 63 h. After cooling to room temperature, the reaction mixture was washed with water (80 mL). The aqueous layer was acidified with concentrated HCl to pH=2 and extracted with ethyl acetate (30 mL×3). The combined organic extracts were dried (Na2SO4), filtered, and concentrated under reduced pressure. The product was isolated by Flash column chromatography (silica gel column) eluting with 0-30% ethyl acetate/hexanes to give the title compound as colorless oil (3.150 g, >99% yield). LC-MS: tR=9.6 min, m/z 251 (M+H)+. | |
> 99% | To a suspension of 7-Carboxyheptanyltriphenylphosphonium bromide (9.240 g, 19.602 mmol) in 100 mL of benzene, was added f-BuOK (58.8 mL, 58.8 mmol, IM in THF). The resulting mixture was refluxed for 1 h and then 4-fluoro-3- methylbenzaldehyde (1.43 mL, 11.761 mmol) was added via a syringe. The mixture was refluxed under N2 for an additional 63 h. After cooling to room temperature, the reaction mixture was washed with water (80 mL) and the aqueous layer was acidified with concentrated HCl to pH = 2 and extracted with ethyl acetate (30 mL X 3). The combined organic extracts dried (Na2SO4), filtered, and concentrated under reduced pressure. The product was isolated by Flash column chromatography(silica gel column) eluting with 0-30 % ethyl acetate/hexanes to give the title compound as colorless oil (3.150 g, >99% yield). LC-MS: tkappa = 9.6 min, m/z 251 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With piperidine; In pyridine; at 100℃; for 16h; | A mixture of 2-butyl-malonic acid (2.319 g, 14.482 mmol), <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (1.000 g, 7.241 mmol), and piperidine (1.232 g, 14.482 mmol) in 10 mL of pyridine was heated to 100 C. and stirred at this temperature for 16 h. After cooling to room temperature, the reaction mixture was poured into 25 mL of concentrated HCl containing 50 g of ice, and then extracted with ethyl acetate. The organic extracts were combined and dried over anhydrous Na2SO4, concentrated under reduced pressure, the product isolated by Flash chromatography (silica gel) eluting with 0-30% ethyl acetate/hexanes to give the title compound as yellow liquid (1.370 g, 80% yield). LC-MS: tR=9.5 min; m/z 237 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | To a solution of (R)-6-amino-2-(4-fluoro-3,5-dimethyl-phenylamino)-hexanoic acid methyl ester (0.400 g, 1.009 mmol), <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (0.139 g, 1.009 mmol), and triethylamine (0.204g, 2.018 mmol) in 10 mL of dichloroethane, was added NaBH(OAc)3 (0.299g, 1.413 mmol). After stirring at room temperature for 63 h, the reaction was quenched with 30 mL of saturated NaHCO3 solution and the reaction mixture was extracted with ethyl acetate (30 mL X 3). The combined organic extracts dried (Na2SO4); filtered, and concentrated under reduced pressure. The product was isolated by Flash column chromatography(silica gel column) eluting with 0-10 % methanol/dichloromethane to give the title compound as brown oil (0.357 g, 87% yield). GC-MS: tkappa = 7.5 min; m/z 404 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a suspension of 0.10 g of 1-(2-(4-aminopiperidin-1-yl)ethyl)-7-methoxy-1,5-naphthyridin-2(1H)-one hydrochloride in 4 mL of methanol, 31 mg of sodium cyanoborohydride cyanoborohydride, 44 muL of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong>, 39 mg of a 28% sodium methoxide/methanol solution and 42 muL of acetic acid were added, and the mixture was stirred at room temperature for 1 hour 15 minutes. Thereto were added 44 muL of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> and 31 mg of sodium cyanoborohydride cyanoborohydride, and the mixture was stirred at the same temperature for 45 minutes. Thereto were further added 44 muL of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> and 31 mg of sodium cyanoborohydride, and the mixture was stirred at the same temperature for 30 minutes. A saturated aqueous sodium hydrogen carbonate solution and ethyl acetate were added thereto, and the organic layer was separated, washed with a saturated aqueous sodium chloride solution, and dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure. The resultant residue was purified by basic silica gel column chromatography using an eluent of chloroform:methanol = 10:1. The resultant residue was dissolved in 2 mL of ethyl acetate, and thereto was added 1 mL of a 4.0 mol/L hydrogen chloride/ethyl acetate solution at room temperature. The solvent was distilled off under reduced pressure, ethyl acetate was added to the resultant residue and the solid was filtered off to obtain 54 mg of 1-(2-(4-((4-fluoro-3-methylbenzyl)amino)piperidin-1-yl)ethyl)-7-methoxy-1,5-naphthyridin-2(1H)-one hydrochloride as a light yellow solid. 1H-NMR (D2O) delta: 1.95-2.09 (2H, m), 2.28 (3H, d, J = 1.5 Hz), 2.47-2.56 (2H, m), 3.16-3.26 (2H, m), 3.55-3.64 (3H, m), 3.92-4.00 (2H, m), 4.04 (3H, s), 4.27 (2H, s), 4.70-4.90 (2H, m), 6.87 (1H, d, J = 9.8 Hz), 7.12-7.18 (1H, m), 7.28-7.39 (2H, m), 7.44 (1H, d, J = 2.2 Hz), 8.06 (1H, d, J = 9.8 Hz), 8.40 (1H, d, J = 2.3 Hz) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Example 17 (1E,3E)-1-(4-fluoro-3-methylphenyl)-2-methylpent-1-en-3-one oxime The title compound was prepared according to the procedure of Example 1, substituting <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> for 4-fluorobenzaldehyde. 1H NMR (300 MHz, CDCl3) delta ppm 8.06 (bs, 1H), 7.17-7.07 (m, 2H), 7.03-6.94 (m, 1H), 6.83 (s,1), 2.69 (q, J=7.6, 2H), 2.29 (d, J=2.0, 3H), 2.03 (d, J=1.3, 3H), 1.17 (t, J=7.6, 3H). MS (DCI+): 222 (M+H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a solution of Intermediate 29 (105 mg) in a mixture of CH2Cl2 (2.5 ml) and MeOH (2.5 ml) was added Intermediate 61 (48 mg). After stirring for a few minutes, sodium triacetoxyborohydride (223 mg) was added. The mixture was stirred at room temperature overnight and more Intermediate 61 (30 mg), NaBH(OAc)3 and a few drops of acetic acid were added in several portions until starting material was not detected by LCMS. The resulting mixture was quenched with saturated NaHCO3, extracted with CH2Cl2, dried over Na2SO4 and concentrated under vacuum. The residue obtained was purified by preparative HPLC (gradient elution: 10 to 100% CH3CN/H2O 0.1% TFA, uv detection 254 nm) to give the title compound as a salt. The obtained compound was dissolved in aqueous 10% Na2CO3 and extracted with CH2Cl2 to give 20 mg of the title compound. 1H-NMR (delta, ppm, CDCl3): 8.28 (d, 1 H), 7.84 (d, 1 H), 7.24 (bd, 1 H), 7.14-7.05 (m, 2H), 6.93 (t, 1 H), 6.74 (d, 1 H), 4.37 (d, 1 H), 3.97 (s, 3H), 3.73 (s, 2H), 2.99 (bd, 2H), 2.64 (t, 2H), 2.58-2.48 (m, 1 H), 2.26 (bd, 3H), 2.19 (bt, 2H), 1.91 (bd, 2H), 1.49-1.36 (m, 2H). [ES MS] m/z 425 (MH+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Preparation 50; A solution of 5-bromo-2-fluorotoluene (6 g) in ethyl ether (10 ml) and a catalytic amount of iodine were added to a suspension of magnesium (960 mg) in ethyl ether (10 ml) under nitrogen atmosphere and the whole was refluxed for 30 minutes. After cooling, a solution of ethyl orthoformate (5.4 g) in ethyl ether (20 ml) was added to the mixture and the whole was stirred overnight. Sulfuric acid (10%, 20 ml) was added to the mixture and the organic layer was separated, washed with brine, dried over sodium sulfate, and evaporated. The residue was purified by column chromatography on silica gel with a mixture of hexane and ethyl acetate (10:1) as eluent to give 4-fluoro-3-methylbenzaldehyde as an oil. IR (Neat): 1695, 1590, 1495, 1280, 1245, 1110 cm-1 NMR (CDCl3, delta): 2.36 (3H, s), 7.10-7.84 (3H, m), 9.93 (1H, s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With N-ethyl-N,N-diisopropylamine; for 12h; | Step-1Preparation of 2-[4-(acetyloxy)phenyl]-3-(3-methyl-4-fluorophenyl)acrylic acidA mixture of <strong>[135427-08-6]3-methyl-4-fluorobenzaldehyde</strong> (2 g, 14.4 mmol) and 4- hydroxyphenylacetic acid (2.2 g, 14.4 mmol) was dissolved under stirring with acetic anhydride (8 mL). DIPEA (diisopropylethyl amine) (6.5 mL, 50.5 mmol) was added to the reaction mixture dropwise and stirred for 12 hours. Upon completion (as monitored by TLC using 1 :1 hexane: ethyl acetate as eluent), the reaction mixture was diluted with water (150 mL) and extracted with ethyl acetate (75 mL x 2). The combined ethyl acetate layers were washed with water (two times), dried over anhydrous Na2SO4, concentrated and dried to afford a sticky compound (4.34 g, 96 % yield). |
96% | With N-ethyl-N,N-diisopropylamine; | Step-1 Preparation of 2-[4-(acetyloxy)phenyl]-3-(3-methyl-4-fluorophenyl)acrylic acid A mixture of <strong>[135427-08-6]3-methyl-4-fluorobenzaldehyde</strong> (2 g, 14.4 mmol) and 4-hydroxyphenylacetic acid (2.2 g, 14.4 mmol) was dissolved under stirring with acetic anhydride (8 mL). DIPEA (diisopropylethyl amine) (6.5 mL, 50.5 mmol) was added to the reaction mixture dropwise and stirred for 12 hours. Upon completion (as monitored by TLC using 1:1 hexane:ethyl acetate as eluent), the reaction mixture was diluted with water (150 mL) and extracted with ethyl acetate (75 mL*2). The combined ethyl acetate layers were washed with water (two times), dried over anhydrous Na2SO4, concentrated and dried to afford a sticky compound (4.34 g, 96% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | With sodium hydride; In dimethyl sulfoxide; at 100℃; for 4h;Inert atmosphere; | (Example 51) 4-{3-[(1S)-2-Methoxy-1-methylethoxy]-5-[5-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]phenoxy}-3-methylbenzaldehyde t-Butyl 2-{3-hydroxy-5-[(1S)-2-methoxy-1-methylethoxy]phenyl}-5-(1,3-thiazol-2-yl)-1H-pyrrole-1-carboxylate (150 mg, 0.348 mmol) synthesised in Example (38d) and commercially available <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (0.14 mL, 1.148 mmol) were dissolved in dimethyl sulfoxide (5.0 mL), and sodium hydride (60%, 40 mg, 1.00 mmol) was added, followed by stirring at 100C for 4 hours under nitrogen atmosphere. The reaction solution was cooled to room temperature, a saturated aqueous ammonium chloride solution (30 mL) was added, and extraction was carried out with diethyl ether (30 mL). The organic layer was washed with saturated brine, and subsequently dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure, and the resulting residue was purified using silica gel column chromatography (elution solvent: ethyl acetate/hexane=25%-30%) to afford the desired compound (84 mg, yield 54%) as a yellow solid. 1H-NMR (CDCl3, 400 MHz): delta 1.33 (3H, d, J=6.3 Hz), 2.39 (3H, s), 3.42 (3H, s), 3.50 (1H, dd, J=10.2, 3.9 Hz), 3.60 (1H, dd, J=10.4, 6.1 Hz), 4.55-4.64 (1H, m), 6.50 (1H, t, J=2.2 Hz), 6.53 (1H, dd, J=3.7, 2.9 Hz), 6.74 (1H, t, J=2.5 Hz), 6.83 (1H, t, J=2.0 Hz), 6.96 (1H, d, J=8.2 Hz), 7.00-7.02 (1H, m), 7.17 (1H, d, J=3.1 Hz), 7.65 (1H, d, J=2.3 Hz), 7.68 (1H, d, J=3.1 Hz), 7.81 (1H, d, J=1.2 Hz), 9.90 (1H, br s), 9.92 (1H, s). MS (ESI) m/z: 449.15343 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
To a suspension of Mg turnings (1.1 g, 0.05 g-at.) and catalytic amount of iodine in 200 mL THF was added dropwise 2-(2-bromoethyl)-[1,3]dioxolane (4.3 g, 0.02 mol) with heating over a period of 30 min. The resulting mixture was stirred for 30 min at 63 C. and then cooled to -30 C. and <strong>[135427-08-6]4-fluoro-3-methyl-benzaldehyde</strong> (3.0 g, 0.02 mol) added slowly as a solution in 50 mL of THF. The temperature was maintained at -30 C. for 1 h and then slowly raised to room temperature over a period of 3 h. The excess Grignard was destroyed by the careful addition of 200 mL saturated aqueous NH4Cl. The mixture was extracted with ethyl acetate (3×100 mL) and the combined organic layers washed with brine (2×50 mL) and dried over Na2SO4. After evaporation of the solvent, the product was isolated by flash column chromatography eluting with 0% to 50% ethyl acetate/hexanes to give 1.6 g of the title compounds as a light yellow oil.LC/MS: tR=7.8 min. MS (API-ES) m/z 241 (M+H+). | ||
2.7 g | To a suspension of Mg turnings (709 mg, 29.2 mmol) and catalytic amount of iodine in 80 ml_ THF was added dropwise 2-(2-bromoethyl)-1 ,3-dioxolane (264.3 mg, 14.6 mmol) with heating over a period of 30 min. After stirring for an additional 30 min at 25 C, the mixture was cooled to -78 C and 4-fluoro-3- methylbenzaldehyde (2.0 g, 14.5 mmol) was added slowly as a solution in 5 mL THF. The temperature was maintained at -78 to -30 C for 1 h and slowly raised to room temperature. The excess Grignard reagent was destroyed by careful addition of saturated aqueous NH4CI (40 ml_). The mixture was extracted with ethyl acetate (3 x 40 ml_) and the combined organic layers were washed with brine (2 x 30 ml_) and dried over Na2S04. After removal of the solvent under reduced pressure the product was isolated by flash column chromatography (silica gel) to afford 2.7 g of the title compound as a light yellow oil. LC/MS (Method A): tR = 5.2 min. MS (API- ES) m/z 463 (M+Na+) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tris(acetoxy)borohydride; acetic acid; In 1,2-dichloro-ethane; at 20℃; for 8h; | To a solution of (2S,4R)-methyl 4-(4-fluorophenyl)-4-methoxy-2-(2-(piperazin-1-yl)ethyl)butanoate (62 mg, 0.11 mmol) and <strong>[135427-08-6]4-Fluoro-3-methyl-benzaldehyde</strong> (19.3 mg, 0.14 mmol) was added NaBH(OAc)3 (32.5 mg, 0.15 mmol) and AcOH (6.6 mg, 6 muL, 0.11 mmol) at room temperature. The mixture was stirred for 8 h at the room temperature. The reaction was quenched by pouring into 20 mL 5% aqueous NaOH and diluted with ethylacetate. The mixture was extracted with more ethyl acetate (3×15 mL) and the combined organic layers washed with brine (2×10 mL) and dried over Na2SO4. The mixture was concentrated under reduced pressure and the crude product was used directly in the next reaction without further purification.LC/MS: tR=6.1 min. MS (API-ES) m/z 461 (M+H+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydroxylamine; In ethanol; water; at 20℃; for 3h; | Example 2; Preparation of 5-(3,5-dichlorophenyl)-4,5-dihydro-3-[3-methyl (1H-pyrazol-1-yl)phenyl]-5-(trifluoromethyl)isoxazoleStep A: Preparation of [C(E)]-<strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> oximeTo a solution of <strong>[135427-08-6]4-fluoro-3-methylbenzaldehyde</strong> (5.0 g, 36.2 mmol) in ethanol (100 mL) was added 50% by wt hydroxylamine aqueous solution (5.0 mL, 76.0 mmol). The reaction mixture was stirred at room temperature for 3 h. Then the mixture was concentrated under reduced pressure to give a waxy oil, which was purified by silica gel chromatography and eluted with a gradient of 0-25% ethyl acetate in hexane to afford the title compound as a white solid (4.971 g), m.p. 79-80 C.1H NMR (CDCl3) delta 8.08 (s, 1H), 7.51 (br s, 1H), 7.43 (d, 1H), 7.36 (m, 1H), 7.01 (t, 1H), 2.29 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68.7%; 6.6% | To a solution of 1/isoKF (29.5 mg, 20 mumol) and aldehyde in anhydrous methanol (5 mL) was added 3 A molecular sieve (2 g) and stirred for 30 min at room temperature under argon followed by portionwise addition of sodium triacetoxyborohydride (8.5 mg, 40 mumol) over a 20 min period. The reaction mixture was stirred for period of time described below, quenched with water (20 mL) and extracted with IPA/CHCl3 (1:2) (2 × 10 mL). The combined organic layers were dried over anhydrous Na2SO4 and the solvent was removed under vacuum. The resulting residue was purified with preparative HPLC using Phenomenex Luna RP C8 column (250 × 22 mm) and eluted with gradient MeCN (0.05% TFA)/water to yield corresponding monoalkyl-KF (major) and dialkyl-KF (minor) products as colorless powders. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
51% | In ethanol; for 0.75h;Reflux; | General procedure: A mixture of benzaldehyde (2.3 mL, 22.5 mmol), ethylcyanoacetate (3.2 mL, 30 mmol) and 1,2-ethylenediamine (1 mL, 15 mmol) was refluxed in ethanol (6.0 mL) until a white solid product was precipitated out from the reaction mixture (time is mentioned in Table 2). The white solid product 2a was isolated through filtration and thorough washing with methanol (52% yield). Then the compound 2a was crystallized from a mixture of dimethylsulphoxide and water. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95.2% | 0.15 g (1.05 mmol) of 5-aminomethyl-2-chloropyridine and 0.17 g (1.26 mmol)4-Fluoro-3-methylbenzaldehyde was added to a 25 mL three-necked flask, and then 25 mL of methanol was added thereto.Stir at room temperature overnight. Then slowly add 0.10 g (2.63 mmol) of sodium borohydride to the inside and stir at room temperature for 1 h.The reaction was stopped, a colorless clear solution was obtained, and the solvent was concentrated under reduced pressure.45 mL of water was added to the residue, followed by extraction with dichloromethane (15 mL × 3), and organic solvent was collected.Concentration under reduced pressure gave 1-(6-chloropyridin-3-yl)-N-(4-fluoro-3-methylbenzyl)methylamine0.27 g, yield 95.2percent. |
Tags: 135427-08-6 synthesis path| 135427-08-6 SDS| 135427-08-6 COA| 135427-08-6 purity| 135427-08-6 application| 135427-08-6 NMR| 135427-08-6 COA| 135427-08-6 structure
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