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[ CAS No. 1145786-74-8 ]

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Chemical Structure| 1145786-74-8
Chemical Structure| 1145786-74-8
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Product Details of [ 1145786-74-8 ]

CAS No. :1145786-74-8 MDL No. :MFCD11101159
Formula : C9H13ClFN Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :189.66 g/mol Pubchem ID :45072351
Synonyms :

Safety of [ 1145786-74-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1145786-74-8 ]

  • Downstream synthetic route of [ 1145786-74-8 ]

[ 1145786-74-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1145786-74-8 ]
  • [ 1145786-72-6 ]
  • [ 1145786-36-2 ]
YieldReaction ConditionsOperation in experiment
35% With caesium carbonate; triethylamine;palladium diacetate; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; for 1.5h;Heating / reflux; To the mixture of Pd(OAc)2 (5 mg, 0.022 mmol), BINAP (9.2 mg, 0.015 mmol), 3- chloro-4-methyl-6-[4-(4-methyl-1 H-imidazol-1-yl)-3-(methyloxy)phenyl] pyridazine <n="81"/>trifluoroacetate (60 mg, 0.14 mmol), Cs2CO3 (322 mg, 0.99 mmol) and (S)-1-(4- fluorophenyl)propan-1-amine hydrochloride (700mg, 5.03mmol) in toluene (5 ml.) under N2 was added Et3N (80 mg, 0.8 mmol). The reaction mixture was heated to reflux for 1.5 hours. It was filtered and the liquids were concentrated under vacuum. Purification via MDAP with NH4OH then afforded the title compound (21 mg, 35%). LC- MS m/z 432 [M+H]+, 2.27 (ret time).
  • 3
  • [ 1145786-74-8 ]
  • [ 1215094-72-6 ]
  • [ 1215094-32-8 ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20.0℃;Inert atmosphere; Example 88a 2-Ethylamino-8-fluoro-3-methyl-l-oxo-l,2-dihydro-isoquinoline-4-carboxylic acid [(S)- l-(4-fluoro-phenyl)-propyl] -amide.To a mixture of crude 2-ethylamino-8-fluoro-3-methyl-l -oxo-1, 2-dihydro-isoquinoline-4- carboxylic acid (62 mg, 0.059 mmol), (S)-l-(4-fluoro-phenyl)-propylamine hydrochloride (40 mg), N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (=EDC, 191.7 mg, 1.0 mmol), 1-Hydroxybenzotriazole (135.1 mg, 1.0 mmol), N,N-Dimethylformamide (3 mL) was added followed by triethylamine (0.5 mL, 4 mmol). The obtained suspension was flashed with Argon and stirred at r.t. overnight. The reaction mixture was quenched with 1 M HCl (20 ml) then diethyl ether (20 ml), shaked and the ether layer was washed with IM HCl (3x5 ml), sat. aq. NaHCO3 (20 ml), water (2x10 ml) and rotovaped to give 36 mg of pale brown residue. It was transferred to 5 g prepacked SiO2 column with 1 ,2-dichloroethane and flash chromotographed with the gradient heptane-ethyl acetate. The product came out with 40% ethyl acetate to give 12 mg of the title compound. LC-MS (m/z) 400.1 (MH+), tR=1.3. IH NMR (DMSO-de, 250 MHz, 700C, dmso-d5=2.5 ppm): 0.94 (t, J=7.3 Hz, 3H, Et), 1.12 (t, J=7.1 Hz, 3H, EtNH), 1.69-1.91 (m, 2H, Et), 2.34 (s, 3H, Me), 2.94 (quintet, J=7.1 Hz, 2H, EtNH), 4.96 (q (unres. dt), J=7.6 Hz, CHNH), 6.04 (t, J=6.5 Hz, EtNH), 7.05-7.21 (m, 4H), 7.42 (dd, J=5.7 Hz, J=8.4 Hz, 2H, p-FC6H4), 7.61 (dt, J(d)=5.1 Hz, J(t)=8.1 Hz, IH, C6H), 8.7 (br. d, J=8.1 Hz, NHCO). 19F NMR (CFCl3=O ppm): -110.9 (dd, J=4.2 Hz, J=I 1.5 Hz, C8F), -115.95 (br. s (unres. m), C6H4F).
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In N,N-dimethyl-formamide; at 20.0℃;Inert atmosphere; To a mixture of crude 2-ethylamino-8-fluoro-3-methyl-1-oxo-1,2-dihydro-isoquinoline-4-carboxylic acid (62 mg, 0.059 mmol), <strong>[1145786-74-8](S)-1-(4-fluoro-phenyl)-propylamine hydrochloride</strong> (40 mg), N-(3-dimethylaminopropyl)-NT-ethylcarbodiimide hydrochloride (=EDC, 191.7 mg, 1.0 mmol), 1-Hydroxybenzotriazole (135.1 mg, 1.0 mmol), N,N-Dimethylformamide (3 mL) was added followed by triethylamine (0.5 mL, 4 mmol). The obtained suspension was flashed with Argon and stirred at r.t. overnight. The reaction mixture was quenched with 1 M HCl (20 ml) then diethyl ether (20 ml), shaked and the ether layer was washed with 1M HCl (3×5 ml), sat. aq. NaHCO3 (20 ml), water (2×10 ml) and rotovaped to give 36 mg of pale brown residue. It was transferred to 5 g prepacked SiO2 column with 1,2-dichloroethane and flash chromotographed with the gradient heptane-ethyl acetate. The product came out with 40% ethyl acetate to give 12 mg of the title compound. LC-MS (m/z) 400.1 (MH+), tR=1.3. 1H NMR (DMSO-d6, 250 MHz, 70 C., dmso-d5=2.5 ppm): 0.94 (t, J=7.3 Hz, 3H, Et), 1.12 (t, J=7.1 Hz, 3H, EtNH), 1.69-1.91 (m, 2H, Et), 2.34 (s, 3H, Me), 2.94 (quintet, J=7.1 Hz, 2H, EtNH), 4.96 (q (unres. dt), J=7.6 Hz, CHNH), 6.04 (t, J=6.5 Hz, EtNH), 7.05-7.21 (m, 4H), 7.42 (dd, J=5.7 Hz, J=8.4 Hz, 2H, p-FC6H4), 7.61 (dt, J (d)=5.1 Hz, J (t)=8.1 Hz, 1H, C6H), 8.7 (br. d, J=8.1 Hz, NHCO). 19F NMR(CFCl3=0 ppm): -110.9 (dd, J=4.2 Hz, J=11.5 Hz, C8F), -115.95 (br. s (unres. m), C6H4F).
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