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[ CAS No. 143879-80-5 ] {[proInfo.proName]}

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Chemical Structure| 143879-80-5
Chemical Structure| 143879-80-5
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Product Details of [ 143879-80-5 ]

CAS No. :143879-80-5 MDL No. :MFCD00013288
Formula : C7H2F3N Boiling Point : -
Linear Structure Formula :- InChI Key :KTPHYLJFAZNALV-UHFFFAOYSA-N
M.W : 157.09 Pubchem ID :518936
Synonyms :

Calculated chemistry of [ 143879-80-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.03
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 3.07
Consensus Log Po/w : 2.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.571 mg/ml ; 0.00363 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.36 mg/ml ; 0.00863 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0775 mg/ml ; 0.000493 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 143879-80-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P270-P210-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P403+P235-P405 UN#:3276
Hazard Statements:H301+H311+H331-H315-H319-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 143879-80-5 ]

* 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.

  • Downstream synthetic route of [ 143879-80-5 ]

[ 143879-80-5 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 593-85-1 ]
  • [ 143879-80-5 ]
  • [ 143879-68-9 ]
  • 2
  • [ 3473-63-0 ]
  • [ 143879-80-5 ]
  • 7,8-difluoroquinazolin-4-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
43% With N-ethyl-N,N-diisopropylamine; In ISOPROPYLAMIDE; at 80℃; for 0.5h; Example 4 1-(4-Amino-8-fluoro-quinazolin-7-yl)-3,6,6-trimethyl-1,5,6,7-tetrahydro-indol-4-one (Compound 4); <strong>[143879-80-5]2,3,4-Trifluoro-benzonitrile</strong> (3.00 g, 19.1 mmol) is mixed with dimethylacetamide (30 mL). Formamidine acetate (1.99 g, 19.1 mmol) and diisopropylethyl amine (10 mL, 57.3 mmol) are added, and the resulting reaction mixture is slowly heated. Upon heating, the starting heterogeneous mixture slowly turns into a homogeneous solution. At 80° C., precipitates start to form. The reaction mixture proceeds at 80° C. for 30 minutes before it is cooled and filtered. The collected solid is further washed with DCM to afford 1.50 g of 7,8-Difluoro-quinazolin-4-ylamine (43percent yield) as white solid. LC/MS found m/z=182 [M+H]+.
  • 3
  • [ 143879-80-5 ]
  • [ 235088-67-2 ]
  • 4
  • [ 6760-99-2 ]
  • [ 143879-80-5 ]
  • C14H14F2N2 [ No CAS ]
  • 5
  • [ 143879-80-5 ]
  • C14H18F2N2 [ No CAS ]
  • 6
  • [ 143879-80-5 ]
  • C24H25F2N5O3 [ No CAS ]
  • 7
  • [ 143879-80-5 ]
  • 1-(4-(8-azabicyclo[3.2.1]octan-8-yl)-2,3-difluorobenzyl)-3-(1H-indazol-4-yl)urea [ No CAS ]
  • 8
  • [ 143879-80-5 ]
  • N-(4'-sulfamoylbenzoyl)-2,3,4-trifluorobenzylamine [ No CAS ]
  • 9
  • [ 143879-80-5 ]
  • [ 105-53-3 ]
  • [ 780769-51-9 ]
  • C14H13F2NO4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a mixture of NaH (16.6 g, 657 mmol, dry) in THF (150 mL) was added dropwise over 30 min with stirring at 0-5° C. a solution of diethyl malonate (104.7 g, 654 mmol) in THF (120 mL). To this translucent mixture was then immediately added a solution of <strong>[143879-80-5]2,3,4-<strong>[143879-80-5]trifluorobenzonitrile</strong></strong> (47.7 g, 304 mmol) in THF (50 mL) dropwise with stirring at 0-5° C. The ice bath was then removed and the mixture allowed to stir at room temperature for 4 days. The clear yellow reaction was then diluted with 1 M HCl (350 mL), 4 N HCl was added to pH 2 (paper), and the mixture was extracted with 1:1 ether/hexanes (1.x.350 mL, 1.x.200 mL). The combined organic layers were washed with brine (1.x.300 mL), dried (Na2SO4), and concentrated to afford the title compound (88.1 g, 98percent) as a 1.35:1 mixture of regioisomers. 1H NMR of major (desired) regioisomer (300 MHz, CDCl3) delta 7.51 (ddd, J=8.7 Hz, 4.6 Hz, 1.8 Hz, 1H), 7.29 (dt, J=8.9 Hz, 7.2 Hz, 1H), 5.12 (s, 1H), 4.35-4.20 (m, 4H), 1.31 (t, 7.2 J=Hz, 6H).
  • 10
  • [ 143879-80-5 ]
  • [ 302-01-2 ]
  • [ 706805-37-0 ]
YieldReaction ConditionsOperation in experiment
In ethanol; at 75℃; for 17h; 6,7-Difluoro-1H-inidazole-3-amine: [0237]; 0.32 cm3 of hydrazine monohydrate is added to 0.46 cm3 of <strong>[143879-80-5]2,3,4-<strong>[143879-80-5]trifluorobenzonitrile</strong></strong> in 10 cm3 of absolute ethanol. The medium is heated at about 75° C. for 17 hours, followed by addition of 10 cm3 of ethyl acetate, 5 cm3 of tetrahydrofuran and 5 cm3 of distilled water. The organic phase is separated out after settling the phases and is washed with 10 cm3 of distilled water and then with 10 cm3 of saturated aqueous sodium chloride solution. The organic phase is separated out after settling the phases, dried over magnesium sulfate, filtered and concentrated to dryness under reduced pressure (2 kPa; 50° C.). The residue obtained is purified by chromatography under an argon pressure of 50 kPa, on a column of silica gel (particle size 40-60 mum; diameter 1.5 cm), eluting with a cyclohexane/ethyl acetate mixture (50/50 by volume). The fractions containing the expected product are combined and then evaporated under reduced pressure (2 kPa; 40° C.); after drying (90 Pa; 40° C.), 100 mg of 6,7-difluoro-1H-indazole-3-amine are obtained in the form of a white solid melting at 183° C. [0238] 1H NMR spectrum (300 MHz, (CD3)2SO d6, delta in ppm): 5.57 (unresolved complex: 2H); 6.93 (mt: 1H); 7.52 (ddd, J=8.5-4.5 and 1Hz: 1H); 12.01 (unresolved complex: 1H).
  • 11
  • [ 143879-80-5 ]
  • [ 105-53-3 ]
  • [ 780769-51-9 ]
YieldReaction ConditionsOperation in experiment
98% With sodium hydride; In tetrahydrofuran; at 0 - 20℃; for 96h; To a mixture of NaH (16. 6 g, 657 mmol, dry) in THF (150 ML) was added dropwise over 30 min with stirring at 0-5 °C a solution of diethyl malonate (104.7 g, 654 mmol) in THF (120 mL). To this translucent mixture was then immediately added a solution of 2,3, 4-<strong>[143879-80-5]trifluorobenzonitrile</strong> (47.7 g, 304 mmol) in THF (50 mL) dropwise with stirring at 0-5 °C. The ice bath was then removed and the mixture allowed to stir at room temperature for 4 days. The clear yellow reaction was then diluted with 1 M HCl (350 mL), 4 N HCl was added to PH-2 (paper), and the mixture was extracted with 1: 1 ether/hexanes (1 x 350 mL, 1 x 200 mL). The combined organic layers were washed with brine (1 x 300 mL), dried (Na2SO4), and concentrated to afford the title compound (88.1 g, 98percent) as a 1. 35 : 1 mixture OF REGIOISOMERS. 1H NMR of major (desired) regioisomer (300 MHz, CDC13) 8 7.51 (ddd, J = 8.7 Hz, 4.6 Hz, 1.8 Hz, 1H), 7.29 (dt, J = 8.9 Hz, 7.2 Hz, 1H), 5.12 (s, 1H), 4.35-4. 20 (m, 4H), 1.31 (t, 7.2 7= HZ, 6H).
  • 12
  • [ 143879-80-5 ]
  • [ 57260-71-6 ]
  • [ 845616-26-4 ]
YieldReaction ConditionsOperation in experiment
In ISOPROPYLAMIDE; at 80℃; for 2h; 4- 4-CYANO-2, 3-DIFLUORO-PHENYL)-PIPERAZINE-L-CARBOXYLIC ACID TERT-BUTYL ester To a solution OF N-BOC-PIPERAZINE (0.65 g) in DMA (20 mL) was slowly added a solution of 2, 3, 4-<strong>[143879-80-5]trifluorobenzonitrile</strong> (0.49 g) in DMA (10 mL). The reaction mixture was stirred for 2 hours at 80°C. After such time the solvent was removed in vacuo and purified by column chromatography (SIO2) to yield the title compound as white solid (0.76 g).
In ISOPROPYLAMIDE; at 80℃; for 2h; To a solution of N-Boc-Piperazine (0.65 g) in DMA (20 mL) was slowly added a solution of <strong>[143879-80-5]2,3,4-<strong>[143879-80-5]trifluorobenzonitrile</strong></strong> (0.49 g) in DMA (10 mL). The reaction mixture was stirred for 2 hours at 80° C. After such time the solvent was removed in vacuo and purified by column chromatography (SiO2) to yield the title compound as white solid (0.76 g).
  • 13
  • [ 143879-80-5 ]
  • [ 706805-37-0 ]
YieldReaction ConditionsOperation in experiment
With hydrazine; In ethanol; water; at 75℃; for 17h; 0.32 cm3 of hydrazine monohydrate is added to 0.46 cm3 of <strong>[143879-80-5]2,3,4-<strong>[143879-80-5]trifluorobenzonitrile</strong></strong> in 10 cm3 of absolute ethanol. The medium is heated at about 75° C. for 17 hours and then 10 cm3 of ethyl acetate, 5 cm3 of tetrahydrofuran and 5 cm3 of distilled water are added. The organic phase is separated out after settling of the phases has taken place, and is washed again with 10 cm3 of distilled water and then with 10 cm3 of saturated aqueous sodium chloride solution. The organic phase is separated out after settling of the phases has taken place, dried over magnesium sulphate, filtered and concentrated to dryness under reduced pressure (2 kPa; 50° C.). The residue obtained is purified by chromatography under an argon pressure of 50 kPa, on a column of silica gel (particle size 40-60 mum; diameter 1.5 cm), eluting with a cyclohexane/ethyl acetate mixture (50/50 by volume). The fractions containing the expected product are combined and then evaporated under reduced pressure (2 kPa; 40° C.); after drying (90 Pa; 40° C.), 100 mg of 6,7-difluoro-1H-indazole-3-amine are obtained in the form of a white solid melting at 183° C. [0561] 1H NMR spectrum (300 MHz, (CD3)2SO-d6, delta in ppm): 5.57 (unresolved peak: 2H); 6.93 (mt: 1H); 7.52 (ddd, J=8.5-4.5 and 1 Hz: 1H); 12.01 (unresolved peak: 1H).
  • 14
  • [ 143879-80-5 ]
  • [ 105-53-3 ]
  • [ 780769-44-0 ]
  • C11H9F2NO2 [ No CAS ]
  • 15
  • [ 870-46-2 ]
  • [ 143879-80-5 ]
  • [ 1073973-12-2 ]
YieldReaction ConditionsOperation in experiment
22% With N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 100℃; for 3h; <strong>[143879-80-5]2,3,4-<strong>[143879-80-5]trifluorobenzonitrile</strong></strong> (3 g, 19 mmol), tert-butyl carbazate (4 g, 30 mmol) and Hunig's base were dissolved in dioxane (10 mL) and heated at 100° C. for 3 d. The mixture was concentrated and then partitioned between toluene (25 mL) and water (29 mL). The toluene layer was added to a column and chromatographed (silica gel, 10 to 40percent ethyl acetate in hexanes) to give product as an oil. Recrystallization from ethyl acetate/hexanes gave N'-(4-cyano-2,3-difluoro-phenyl)-hydrazinecarboxylic acid tert-butyl ester (1.16 g, 22percent) as a white powder. A second crop (0.5 g, 10percent) was obtained as a slightly pinkish powder. LCMS (m/z): M+H=170.1 (loss of BOC).
  • 16
  • [ 143879-80-5 ]
  • [ 124-40-3 ]
  • [ 1189353-15-8 ]
YieldReaction ConditionsOperation in experiment
60% In tetrahydrofuran; at 20℃; for 4h; E=XAMPLES 43 AND 44Preparation of 2-[4-(dimethylamino)-2,3-difluorophenyl]-4,5,6,7-tetrahydro-1 ,3- benzothiazol-7-ol (Example 43) and [4-(7-ethoxy-4,5,6,7-tetrahydro-1 ,3-benzothiazol-2-yl)-2,3- difluorophenyl]dimethylamine (Example 44) Step A. 4-(dimethylamino)-2,3-difluorobenzonitrileA mixture of 2, 3, 4-trifluoro benzonitrile (1.686 g, 10.73 mmol) in dimethylamine (2M solution in THF, 16.1 ml_, 32.2 mmol) was stirred at room temperature for 4 hours, quenched with saturated NaHCO3 solution, then extracted with ether three times. The combined extracts were washed with H2O, brine, then dried over Na2SO4, filtered and concentrated. The residue was separated by silica gel column, eluting with hexane/EtOAc = 3:1, to give 1.164 g (60percent) of 4- (dimethylamino)-2,3-difluorobenzonrtrile as a white solid. 4-(dimethylamino)-2,3-difluorobenzonitrile, MS: m/z 183 (M + H)
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; ;