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[ CAS No. 1025113-78-3 ]

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Chemical Structure| 1025113-78-3
Chemical Structure| 1025113-78-3
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Product Details of [ 1025113-78-3 ]

CAS No. :1025113-78-3 MDL No. :MFCD09800740
Formula : C5H3BF3KOS Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :218.05 g/mol Pubchem ID :-
Synonyms :

Safety of [ 1025113-78-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1025113-78-3 ]

  • Downstream synthetic route of [ 1025113-78-3 ]

[ 1025113-78-3 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 1025113-78-3 ]
  • [ 108-91-8 ]
  • [ 1025113-79-4 ]
YieldReaction ConditionsOperation in experiment
75% Stage #1: potassium (5-formylthiophen-2-yl)trifluoroborate; cyclohexylamine With potassium hydrogen bifluoride In methanol at 20℃; for 2h; Stage #2: With borane pyridine complex In methanol for 16h; Further stages.;
  • 2
  • [ 1025113-78-3 ]
  • [ 36635-61-7 ]
  • potassium 5-(2-trifluoroboratothiophen-5-yl)-4-(toluene-4-sulfonyl)-4,5-dihydrooxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% With polystyrene-bound 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 20℃; for 12h;
  • 3
  • (5-formylthiophen-2-yl)boronic acid [ No CAS ]
  • [ 1025113-78-3 ]
YieldReaction ConditionsOperation in experiment
92% With potassium hydrogenfluoride In methanol; water at 0℃; Inert atmosphere;
82% With potassium hydrogenfluoride In methanol; water
With potassium hydrogenfluoride In methanol; water at 12℃; for 20h; 1 [0134] Potassium trifluoro(5-formylthiophen-2-yl)borate [0135] 5-formyl-2-thienylboronic acids (7.6 g, 49 mmol) was dispersed in [MeOH:H20 (4: l)(250 mL)] then KHF2 (11.5 g, 147 mmol) was added. The reaction mixture was stirred for 12 hours at room temperature then concentrated in vacuo to provide a grey solid that was carried on directly to the next reaction.
  • 4
  • [ 1025113-78-3 ]
  • (5-formylthiophen-2-yl)boronic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% With water; silica gel at 20℃; for 24h; Inert atmosphere;
  • 5
  • [ 1025113-78-3 ]
  • [ 496-72-0 ]
  • [ 1393649-71-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: potassium hydrogenfluoride; oxygen / ethanol; water; acetonitrile / 0.04 h / 760.05 Torr / Saturated solution 1.2: 24 h / 40 °C 2.1: palladium diacetate; triethylamine; XPhos / ethanol / 16 h / 85 °C / Inert atmosphere
  • 6
  • [ 1025113-78-3 ]
  • [ 496-72-0 ]
  • C12H9BF3N2S(1-)*K(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: 4-methyl-1,2-diaminobenzene With potassium hydrogenfluoride; oxygen In ethanol; water; acetonitrile for 0.0388889h; Saturated solution; Stage #2: potassium (5-formylthiophen-2-yl)trifluoroborate In ethanol; water; acetonitrile at 40℃; for 24h;
  • 7
  • potassium hydrogen difluoride [ No CAS ]
  • (5-formylthiophen-2-yl)boronic acid [ No CAS ]
  • [ 1025113-78-3 ]
YieldReaction ConditionsOperation in experiment
72% With water In methanol at 0 - 20℃; for 0.5h; Inert atmosphere;
  • 8
  • [ 53595-65-6 ]
  • [ 1025113-78-3 ]
  • [ 1620108-85-1 ]
  • 9
  • [ 1025113-78-3 ]
  • C12H14INO2 [ No CAS ]
  • 3-(6-(5-formylthiophen-2-yl)-3,4-dihydroquinolin-1(2H)-yl)propanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; caesium carbonate In ethanol
7.58 g With palladium diacetate; caesium carbonate In ethanol Reflux; 1 [0136] 3-(6-(5-formylthiophen-2-yl)-3,4-dihydroquinolin-l(2//)-yl)propanoic acid (5) [0138] The following procedure was adapted from previously published literature (Shao et al. (2011)). To a solution of 4 (15.2 g, 44 mmol) in [THF :MeOH:H20 (2:2: l)(375 mL)] at 0 °C was added LiOHTT20 (2 g, 48 mmol). The reaction mixture was closely monitored by TLC, and upon consumption of starting material was immediately quenched by the addition of 0.5 M HC1 (100 mL) and the reaction solvents were removed in vacuo. The residue was re-constituted with EtOAc (200 mL) and the organic extract was washed with water (100 mL) and brine (100 mL) then dried over MgS04. The organic solution was concentrated in vacuo to a beige solid (13.5 g, 40 mmol, 92% yield) which was submitted directly to the next reaction. ESI MS m/z (M+H) found 332.0. To the potassium organotrifluoroborate salt was added the beige solid intermediate (13.5 g, 40 mmol) and EtOH (200 mL), followed by CS2CO3 (31.8 mL, 98 mmol) and Pd(OAc)2 (90 mg, 0.4 mmol). The reaction mixture was heated to reflux (120 °C) until the starting material was consumed, as indicated by TLC. The reaction mixture was concentrated in vacuo , diluted with CH2Cl2 (300 mL), and then slowly quenched by the addition of 8 M HC1 (150 mL). The organic layer was washed with water (200 mL), brine (200 mL), then dried over MgS04 and concentrated under reduced pressure. The residue was purified by flash column chromatography to provide an orange solid (7.58 g, 24 mmol, 60 % yield). 1H NMR (400 MHz, Chloroform-if) d 9.81 (s, 1H), 7.66 (d, J= 4.0 Hz, 1H), 7.39 (d, J = 8.9 Hz, 1H), 7.28 (s, 1H), 7.21 (d, = 4.0 Hz, 1H), 6.61 (d, J= 8.6 Hz, 1H), 4.15 (q, j = 7.1 Hz, 2H), 3.66 (t, J= 7.2 Hz, 2H), 3.36 (t, J= 5.6 Hz, 2H), 2.78 (t, J= 6.4 Hz, 2H), 2.61 (t, J= 7.1 Hz, 2H), 1.96 (p, J= 6.0 Hz, 2H), 1.27 (t, 3H); 13C NMR (126 MHz, DMSO) d 183.03, 173.18, 154.91, 145.82, 139.69, 139.04, 126.80, 125.52, 122.49, 121.80, 119.40, 110.43, 48.71, 46.47, 30.92, 27.35, 21.31. ESI MS [M+H] 316.1. Rf= 0.4 [Hexane: (EtOAc:EtOH(3: 1)2% AcOH}(2: l)]; TOF-HRMS (ES+) m/z (M+l) calculated for 316.0963, found: 316.1005.
  • 10
  • [ 1025113-78-3 ]
  • (E)-3-(6-(5-(3-(tert-butoxy)-2-cyano-3-oxoprop-1-en-1-yl)thiophen-2-yl)-3,4-dihydroquinolin-1(2H)-yl)propanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: caesium carbonate; palladium diacetate / ethanol / Reflux 2: pyridine; piperidine / 18 h / 90 °C
  • 11
  • [ 1025113-78-3 ]
  • (E)-N<SUP>6</SUP>-(3-(6-(5-(2-carboxy-2-cyanovinyl)thiophen-2-yl)-3,4-dihydroquinolin-1(2H)-yl)propanoyl)-D-lysine trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: caesium carbonate; palladium diacetate / ethanol / Reflux 2.1: pyridine; piperidine / 18 h / 90 °C 3.1: N-ethyl-N,N-diisopropylamine; O-(N-succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 2 h / 20 °C / Inert atmosphere 3.2: 20 h / 20 °C 3.3: 2 h / 20 °C
  • 12
  • [ 1025113-78-3 ]
  • (E)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: caesium carbonate; palladium diacetate / ethanol / Reflux 2: pyridine; piperidine / 18 h / 90 °C 3: potassium carbonate / N,N-dimethyl-formamide / 24 h / 40 °C 4: trifluoroacetic acid / dichloromethane / 1 h / 20 °C
  • 13
  • [ 1025113-78-3 ]
  • C25H28N2O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: caesium carbonate; palladium diacetate / ethanol / Reflux 2: pyridine; piperidine / 18 h / 90 °C 3: potassium carbonate / N,N-dimethyl-formamide / 24 h / 40 °C
  • 14
  • [ 1025113-78-3 ]
  • (E)-N<SUP>6</SUP>-(3-(5-(1-(2-carboxyethyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)-2-cyanoacryloyl)-L-lysine trifluoroacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1.1: caesium carbonate; palladium diacetate / ethanol / Reflux 2.1: pyridine; piperidine / 18 h / 90 °C 3.1: potassium carbonate / N,N-dimethyl-formamide / 24 h / 40 °C 4.1: trifluoroacetic acid / dichloromethane / 1 h / 20 °C 5.1: N-ethyl-N,N-diisopropylamine; O-(N-succinimidyl)-N,N,N',N'-tetramethyluronium tetrafluoroborate / N,N-dimethyl-formamide / 20 h / 2.5 °C / Inert atmosphere 5.2: 20 °C
  • 15
  • [ 1025113-78-3 ]
  • [ 32364-72-0 ]
YieldReaction ConditionsOperation in experiment
90% With tetrakis(sodium) palladium(II) meso-tetrakis(4-sulfonatophenyl)porphyrin; In water; at 20℃; for 0.833333h;Catalytic behavior; General procedure: To PdTSTpSPP (0.05 mol%) and PATFB (1) (1.10 mmol), 4 mL of deionized waterwas added and the mixture stirred at rt in open-air for the appropriate time (Table 2). Toensure the completion of the reaction by TLC, to the reaction mixture was added 5 mLwater and it was extracted using EtOAc (2 5 mL). The EtOAc combined solution wasdried in vacuo and subjected to silica-gel packed-CC to obtain the pure symmetrical biaryls(6). The products (6) structures were determined by their 1H and 13C NMR and massdata. The characterization data of 6 (Section 3.2) was found to be similar to that of thatreported [27,30,66,67] and the copies of 1H and 13C NMR spectra has been provided asSupplementary Materials with the manuscript.
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