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Structure of 1840-27-3
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 1840-27-3 |
Formula : | C8H10FN |
M.W : | 139.17 |
SMILES Code : | NC1=CC(C)=C(F)C(C)=C1 |
MDL No. : | MFCD09832247 |
InChI Key : | IGNFILTZSIUWBS-UHFFFAOYSA-N |
Pubchem ID : | 19103348 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H302+H312-H315-H319-H331-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338-P311 |
Class: | 6.1 |
UN#: | 2810 |
Packing Group: | Ⅲ |
* 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 |
---|---|---|
69% | General procedure: To a flame-dried 25 mL round bottom flask was charged activated Mg (7.5 mmol, 1.5 eq.) and 5 mL anhydrous THF. To this suspension was added 2 drops of 1,2-dibromoethane. After 5 min, a solution of Aryl bromide (5 mmol, 1.0 eq.) in 5 mL anhydrous THF was slowly added to the suspension of Mg at room temperature. The reaction was mildly exothermic. The Grignard reagent was titrated and 1 mmol of this reagent was added to a flame-dried reaction vial. The solution was diluted with 3 mL anhydrous toluene and after cooling to the target temperature T, a solution of oxaziridine (1.2 mmol, 1.2 eq.) in 1 mL anhydrous toluene was added. The reaction was maintained at the targeted temperature T for time t before being quenched with saturated aqueous NH4Cl. (The actual temperature/reaction time is listed for each substrate.) | |
60% | Step B: Preparation of 3,5-dimethyl-4-fluoroaniline The 95 ml. hexane solution of 3,5-dimethylphenylazide prepared in Step A above was charged to a rocker bomb and 20 ml. of hydrogen fluoride was added. The reaction mixture was then aged for 10 hours at room temperature with agitation, after which it was cooled, vented, and poured from the bomb, and the bomb rinsed with 40 ml. of water and 40 ml. of dichloromethane. The combined hexane, dichloromethane and hydrogen fluoride were blown down under nitrogen. The resulting residue was combined with the aqueous rinse, cooled to 0 C., and rendered alkaline with KOH pellets. The residue was then extracted three times with 75 ml. of dichloromethane per extraction, and the combined extracts dried over MgSO4 and then concentrated under reduced pressure to yield 7.34g. (66.2%) of a brown-red oil. This oil was then vacuum distilled at 40 mm. Hg to give 6.70g. of a colorless oil, a 60% yield. The final product had a b.p. of 127-130 C. at 40 mm. Hg. | |
In 3 liters of methanol was dissolved 15 g of this 3,5-dimethyl-4-fluoro-1-nitrobenzene, and the resulting solution was treated with nitrogen to replace the air, after which 10 g of palladium carbon was added and catalytic reduction with hydrogen gas was carried out. After completion of the reaction, the insoluble materials were filtered off and the filtrate was concentrated to obtain 12.3 g of 3,5-dimethyl-4-fluoroaniline. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; | In a mixed solution of 100 ml of ethanol and 60 ml of a 2N-NaOH solution were dissolved 12.3 g of the 3,5-dimethyl-4-fluoroaniline and 81 g of 2-chloroethanol, and the resulting solution was subjected to reaction with refluxing for 3 hours. After completion of the reaction, the ethanol was distilled off and the residue was extracted with ethyl acetate, after which the extract was washed with water, dried and then concentrated to obtain 14 g of crude N-(2-hydroxyethyl)-3,5-dimethyl-4-fluoroaniline. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | Example 4Synthesis of 2,4-pyrimidinediamines where the pyrimidine core is installed via ring A guanyl analogsScheme (X) depicts the synthesis of N2-(3,5-dimethyl-4-fluoro)phenyl-5-methyl-N4-(2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-2,4-pyrimidinediamine starting from 3,5-dimethyl-4-fluoroaniline. First, 3,5-Dimethyl-4-fluoroaniline (500 mg), N,N-bis-Boc-1-guanylpyrazole (1.7 g, 1.5 eq.) and triethylamine (0.75 mL, 1.5 eq.) were dissolved in anhydrous THF (10 mL). The reaction solution was heated at 50 C. for two days, then evaporated to dryness. The residue was dissolved in dichloromethane (1 mL), then trifluoroacetic acid was added to the solution (9 mL). The solution was stirred at room temperature overnight. LCMS confirmed the formation of the guanidine. The solution was evaporated and the residue recrystallized from ethyl acetate and hexanes to give a beige solid as 3,5-dimethyl-4-fluorophenylguanidine TFA salt (740 mg, 70%). 1H NMR (300 MHz, DMSO) δ 9.48 (s, 1H), 7.58 (s, 1H), 7.28 (s, 3H), 6.96 (d, J=6.3, 2H), 2.20 (s, 6H); 19F NMR (282 MHz, DMSO) δ -139.45. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
216 mg | With N-ethyl-N,N-diisopropylamine; HATU; In acetonitrile; at 20℃;Inert atmosphere; | Compound 186 3-(isopropylsulfamoyl)benzoic acid (250 mg, 1.03 mmol), 4-fluoro-3,5-dimethyl- aniline (157 mg, 1.13 mmol) and DIPEA (398 mg, 3.08 mmol) were mixed in acetonitrile (10 mL) at room temperature under a nitrogen atmosphere. HATU (430 mg, 1.13 mmol) was added and the mixture was stirred overnight. EtOAc (100 mL) was added and the mixture was washed with 1M HC1, sat NaHC03 and brine. After drying over MgS04 and evaporation to dryness in vacuo, the obtained residue was crystallized from MeOH (10 mL) to provide a white solid (216 mg). Method F; Rt: 1.04 min. m/z: 382.2 (M+NH4)+ Exact mass: 364.1. 1 H NMR (400 MHz, DMSO-d6) δ ppm 0.96 (d, J=6.6 Hz, 6 H), 2.23 (d, J=2.0 Hz, 6 H), 3.23 - 3.29 (m, 1 H), 7.48 (d, J=6.6 Hz, 2 H), 7.66 - 7.80 (m, 2 H), 7.95 - 8.04 (m, 1 H), 8.18 (d, J=7.9 Hz, 1 H), 8.35 (t, J=1.7 Hz, 1 H), 10.37 (s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
130 mg | 1 -methyl-4-[(3 -methyloxetan-3 -yl)sulfamoyl]pyrrole-2-carboxylic acid (200 mg, 0.73 mmol) was dissolved in N,N-dimethylformamide (2 mL). HATU (0.35 g, 0.91 mmol) was added followed by diisopropylethylamine (0.38 mL, 2.19 mmol). The resulting mixture was stirred for 30 minutes at room temperature. Then, <strong>[1840-27-3]4-fluoro-3,5-dimethylaniline</strong> (0.2 g, 1.46 mmol) was added. The resulting mixture was stirred for 24 hours and next poured onto 10 mL of ice. The mixture was extracted using 2-Me-THF (3 x 10 mL). The combined organics were washed withbrine, dried on Na2SO4, filtered and concentrated in vacuo. The obtained residue was purified by silica gel column chromatography using gradient elution from heptane to EtOAc. (100:0 to 0:100). The desired fractions were concentrated in vacuo and dried in a vacuum oven at 55C for24 hours yielding compound 80 (130 mg): Method B; Rt: 0.93 mi mlz: 394.2 (M-H) Exact mass: 395.1.1 H NMR (400 MHz, DMSO-d6) ö ppm 1.55 (s, 3 H), 2.21 (d, J1.8 Hz, 6 H), 3.91(s, 3 H), 4.13 (d, J=5.7 Hz, 2 H), 4.60 (d, J5.9 Hz, 2 H), 7.31 (d, J1.8 Hz, 1 H), 7.43 (d, J=6.6 Hz, 2 H), 7.56 (d, J=1.8 Hz, 1 H), 7.94 (br. s., 1 H), 9.94 (br. s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1.7 g | 4-fluoro-3,5-dimethyl-benzenamine (995 mg, 7.1 mmol) dissolved in toluene (20 mL) was added dropwise to a solution of 4-chlorosulfonyl-1-methyl-pyrrole-2-carbonylchloride (1.7 g) in toluene (100 mL) at reflux. The reaction mixture was refluxed 1 hour and next allowed to cool to room temperature. (S)-(-)-3 -aminotetrahydrofuran p-toluenesulfonate (2.0 g, 7.9 mmol) and DIPEA (3.1 mL, 17.9 mmol) dissolved in CH2C12 (50 mL) was added, the reaction mixture wasstirred for 1 hour and then concentrated in vacuo. The obtained residue was dissolved in EtOAc (300 mL), washed with 1 M HC1 (2x), water and saturated NaHCO3. The solution was dried over magnesium sulphate, filtered and concentrated. The obtained residue was purified by silica gel column chromatography (gradient from 20 till 100% EtOAc in heptanes). The product fractions were concentrated and the obtained residue was recrystallized from hot EtOAc (100 mL) uponaddition of heptane. The white crystals were filtered off and dried in vacuo resulting incompound 31(1.7 g) as a white powder. Method A; Rt: 1.68 mm. mlz : 393.9 (M-H) Exactmass: 395.1. ‘H NMR (400 MHz, DMSO-d6) öppm 1.66- 1.77 (m, 1 H), 1.92-2.03 (m, 1 H),2.21 (d, J=2.0 Hz, 6 H), 3.40 - 3.47 (m, 1 H), 3.61 (td, J=8.1, 5.9 Hz, 1 H), 3.66 - 3.76 (m, 3 H),3.91 (s, 3 H), 7.31 (d, J2.0 Hz, 1 H), 7.43 (d, J6.8 Hz, 2 H), 7.50 - 7.58 (m, 2 H), 9.94 (s, 1 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
97% | With hydrogenchloride; In water; at 50℃; for 2h; | Step 2-1. 4-Fluoro-3,5-dimethylaniline hydrochloride (Compound 2b) 4-Fluoro-3,5-dimethylaniline (Compound 2a, 3.97 g, 28.5 mmol) was added at room temperature while concentrated hydrochloric acid (20 mL) and water (20 mL) were stirred. The reaction mixture was stirred for 1 h. at that temperature, then the solid in the reaction mixture was collected by filtration and dried. To the obtained solid was added methoxycyclopentane (20 mL), and the mixture was stirred at 50 C. for 1 h., then at room temperature for 1.5 h. The precipitated solid was collected by filtration and washed with methoxycyclopentane (12 mL). The obtained solid was dried under reduced pressure to obtain titled Compound 2b (4.88 g, yield 97%) as an off-white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
24% | With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; at 100℃; | Add Intermediate 79 (500 mg, 3.15mmol) in a dry 50 ml round bottom flask at room temperature,<strong>[1840-27-3]4-fluoro-3,5-dimethylaniline</strong> (438 mg, 3.15 mmol),4,5-bisdiphenylphosphine-9,9-dimethylxanthene (365 mg, 0.63mmol),Tris(dibenzylideneacetone)dipalladium (289 mg, 0.315 mmol),cesium carbonate (2054 mg, 6.3 mmol) and N,N-dimethylacetamide (20 mL). Heat at 100 degrees Celsius overnight. Dilute with water (100 mL), extract with ethyl acetate (200mL×3), combine the organic phases, and wash with saturated sodium chloride aqueous solution (300 mL), Dry over anhydrous sodium sulfate, filter, and concentratethe filtrate under reduced pressure. Column chromatography of the concentrate (petroleumether/ethyl acetate (v:v)=5/1) to obtain the productN-(4-fluoro-3,5-dimethylphenyl)-2-nitro-pyridine-3-amine (Intermediate 81) (200 mg, yellow solid), yield: 24.0% |
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