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[ CAS No. 145689-34-5 ] {[proInfo.proName]}

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Chemical Structure| 145689-34-5
Chemical Structure| 145689-34-5
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Product Details of [ 145689-34-5 ]

CAS No. :145689-34-5 MDL No. :MFCD00061277
Formula : C8H5F2N Boiling Point : -
Linear Structure Formula :- InChI Key :IYRCHGRRMKOSHW-UHFFFAOYSA-N
M.W : 153.13 Pubchem ID :518968
Synonyms :

Calculated chemistry of [ 145689-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.88
TPSA : 23.79 ?2

Pharmacokinetics

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.864 mg/ml ; 0.00564 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 1.94 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0569 mg/ml ; 0.000372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 145689-34-5 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P301+P310-P311 UN#:3276
Hazard Statements:H301-H311-H331 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 145689-34-5 ]

* 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 [ 145689-34-5 ]

[ 145689-34-5 ] Synthesis Path-Downstream   1~19

  • 1
  • [ 145689-34-5 ]
  • [ 292638-85-8 ]
  • C16H17NO4F2 [ No CAS ]
  • 2
  • [ 145689-34-5 ]
  • [ 866130-46-3 ]
  • 3-[4-(5-difluoromethoxy-3-trifluoro-methyl-pyrazol-1-yl)-phenyl]-2-(2,3-di-fluoro-phenyl)-acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
51% With potassium hydroxide; In ethanol; water; for 1h; Step 5: A stirred solution of 4-(5-difluoromethoxy-3-trifluoromethyl-pyrazol-1-yl)-benzaldehyde (40.5 mg, 0.13 mmol) and 2,3-difluorobenzylacetonitrile (20.3 mg, 0.13 mmol) in Ethanol (1 mL) was treated with 40% aqueous KOH (0.1 mL) at room temperature. The mixture was stirred for 1 hour. The resultant white precipitate was collected by filtration and washed with water to provide 5-difluoromethoxy-1-{4-[2-(2,3-difluoro-phenyl)-2-isocyano-vinyl]-phenyl}-3-trifluoromethyl-1H-pyrazole (30 mg, 51% yield) as a white solid: 1H-NMR (CDCl3) delta 6.39 (s, 1H), 6.62 (t, 1H, J=70.8 Hz), 7.14-7.28 (m, 2H), 7.36-7.42 (m, 1H), 7.65 (s, 1H), 7.80 (d, 2H, J=8.7), 8.02 (d,2H,J=8.7) ppm. ESMS calculated for C20H10F7N3O: 441.1; Found: 442.0 (M+H)+.
  • 3
  • [ 145689-34-5 ]
  • [ 374813-99-7 ]
  • 3-[4-(3,5-bis-trifluoromethyl-pyrazol-1-yl)-phenyl]-2-(2,3-difluoro-phenyl)-acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% With potassium hydroxide; In ethanol; water; for 1h; A stirred solution of 4-(3,5-bis-trifluoromethyl-pyrazol-1-yl)-benzaldehyde (0.31 g, 1 mmol) and 2,3-difluorobenzylacetonitrile (0.15 g, 1 mmol) in ethanol (0.85 mL) was treated with 40% aqueous KOH (0.23 mL) in Ethanol (0.46 mL) and stirred for 1 hour. The precipitate was collected by filtration and washed with water to give 3-[4-(3,5-bis-trifluoromethyl-pyrazol-1-yl)-phenyl]-2-(2,3-difluoro-phenyl)-acrylonitrile (0.24 g, 52% yield) as a white solid: 1H-NMR (CDCl3) delta 7.13 (s, 1H), 7.18-7.25 (m, 2H), 7.38-7.44 (m, 1H), 7.66 (d, 2H, J=8.7), 7.68 (s, 1H), 8.05 (d, 2H, J=8.7) ppm. ESMS calculated for C20H9F8O3: 443.0; Found: 444.0 (M+H)+.
  • 4
  • [ 145689-34-5 ]
  • [ 2969-81-5 ]
  • [ 885032-26-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In N,N-dimethyl-formamide; at 0 - 20℃; for 3.5h; INTERMEDIATE 33 3 - Mlgamma-6-(23 -difluorophenyl)azepan-2-oneStep A: Ethyl 5-cvano-5-(2,3-difluorophenyl)pentanoate; Sodium hydride (60% dispersion in mineral oil; 2.9 g, 71.8 mmol) was slowly added to a solution of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (10.0 g, 65.3 mmol) and ethyl 4- bromobutanoate (12.7 g, 65.3 mmol) in LambdazetaN-dimethylformamide (100 mL) at 0 0C. After 30 min, the reaction mixture was warmed to ambient temperature. After 3 h, water was added and the mixture was extracted with ethyl acetate (2x). The organic extracts were washed with saturated aqueous ammonium chloride, saturated brine, dried over magnesium sulfate, filtered and concentrated to give the title compound. MS 267.1 (M+l).
  • 5
  • [ 145689-34-5 ]
  • [ 880177-56-0 ]
  • 2-(2,3-difluoro-phenyl)-3-[4-(2-trifluoromethyl-benzoimidazol-1-yl)-phenyl]-acrylonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium hydroxide; In ethanol; water; at 20℃; for 1h; To a solution of the above 4~(2-Trifluoromethyl-benzoimidazol-1-yl)- benzaldehyde (0.155g, 0.53 mmol) and (2,3-Difluoro-phenyl)-acetonitrile (83 mg, 0.54 mmol) in EtOH (5 mL) was added a solution of KOH (0.2g) in H2O (0.5 mL). The mixture was then stirred at rt for 1 h, partitioned betweenEtOAc/H2O. The organic layer was dried and concentrated followed by silica gel chromatography (20% Hexane/EtOAc) to afford the product Compound 47 as a colorless oil.
With potassium hydroxide; In ethanol; water; at 20℃; for 1h; A stirred mixture of 2-Trifluoromethyl-1 H-benzoimidazole (4.92g, 26.4 mmol), 4-fluorobenaldehyde (3.1 mL, 29.1 mmol), and K2CO3 (4.37g, 31.7 mmol) in DMF (50 mL) was heated to 150 0C for 16 h. After being cooled to room temperature, the reaction mixture was partitioned between H2O and EtOAC. After usual workup, the crude product was purified by silica gel chromatography (20% Hexane/EtOAc to 30% Hexane/EtOAc) to afford a yellow oil which was subjected to a second silica gel chromatography (DMC) to provide the aldehyde intermediate 4-(2-Trifluoromethyl-benzoimidazol-1-yl)- <n="140"/>benzaldehyde as a white solid (4.0 g).To a solution of the above 4-(2-Trifluoromethyl-benzoimidazol-1-yl)- benzaldehyde (0.155g, 0.53 mmol) and (2,3-Difluoro-phenyl)-acetonttrile (83 mg, 0.54 mmol) in EtOH (5 mL) was added a solution of KOH (0.2g) in H2O (0.5 mL). The mixture was then stirred at rt for 1h, partitioned between EtOAc/H2theta. The organic layer was dried and concentrated followed by silica gel chromatography (20% Hexane/EtOAc) to afford the product Compound 47 as a colorless oil.To a stirred solution of 4-(2-Trifluoromethyl-benzoimidazol-1-yl)-benzaldehyde (0.58 g, 2 mmol) in acetone (25 mL) was added Jone's reagent (1.0 mL, 2.0 M) at O0C. After stirring at room temperature for 2h, the mixture was partitioned between EtOAc and saturated NaHCO3 solution. After usual workup, the crude material was separated by silica gel chromatography (50% Hexane/EtOAc to EtOAc) to afford the intermediate acid 4-(2-Trifluoromethyl- benzoimidazol-1-yl)-benzoic acid as a while solid (490 mg).To a stirred solution of 4-(2-Trifluoromethyl-benzoirnidazol-1-yl)-benzoic acid (102 mg, 0.33 mmol) in dry CHCI3 (15 mL) was added oxalyl chloride (0.09 mL) followed by one drop of DMF at room temperature. After 1h, the reaction pot was concentrated and vacuum dried. Dry chloroform (15 mL) and pyridine (0.1 mL) was then added followed by the addition of 2,3-difluoroaniHine (36 mg, 0.28 mmol). The reaction was monitored by TLC, after completion, the mixture was partitioned between 1 N HCI and DCM. Organic layer was separated and dried (Na2SO4). Removal of solvents followed silica gel chromatography (20% hexane/EtOAc) afforded the product Compound 46 as a white solid.
  • 6
  • [ 145689-34-5 ]
  • [ 1019107-54-0 ]
  • [ 1019107-55-1 ]
  • 7
  • [ 145689-34-5 ]
  • [ 1019107-54-0 ]
  • (2S,4E)-2-tert-butoxycarbonylamino-5-cyano-5-(2,3-difluorophenyl)pent-4-enoic acid ethyl ester [ No CAS ]
  • [ 1019107-61-9 ]
  • 8
  • [ 145689-34-5 ]
  • [ 1019107-54-0 ]
  • [ 74-88-4 ]
  • (2S,4E)-2-tert-butoxycarbonylamino-5-cyano-5-(2,3-difluorophenyl)pent-4-enoic acid methyl ester [ No CAS ]
  • [ 1019107-56-2 ]
  • 9
  • [ 145689-34-5 ]
  • [ 74-88-4 ]
  • [ 913719-86-5 ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In 1-methyl-pyrrolidin-2-one; diethyl ether; at 20℃; for 15h; Step A: Preparation of 2-(2,3-Difiuorophenyl)-2- methylpropanenitrile; [0389] A mixture of NaH (5.7 g, 144 mmol) in 100 mL NMP stirred atO0C, was treated dropwise with a mixture of MeI (9.0 mL, 144 mmol) and 2- <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (10 g, 65 mmol) in 50 mL ether. The mixture was stirred at room temperature for 15 hours. The mixture was then carefully quenched with 20 mL H2O and extracted with ether (3 x 100 mL). The combined organic layers were washed with H2O (2 x 50 mL) and brine (20 mL), dried over anhydrous Na2SO4, concentrated in vacuo, and purified by column chromatography eluting with 10-20 % EtOAc/hexane to give 1 1.4 g of the title compound as a pale yellow oil.
  • 10
  • [ 145689-34-5 ]
  • [ 74-88-4 ]
  • [ 945542-22-3 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 65; 2-[1-(2,3-Difluoro-phenyl)-ethyl]-4,5-dihydro-1H-imidazole; a) rac-2-(2,3-Difluoro-phenyl)-propionitrile; A solution of 1.586 g (16 mmol) diisopropylamine in 25 ml tetrahydrofuran was cooled with sodium chloride/ice to -10 C. A solution of 9 ml (14 mmol) 1.6 M butyl lithium in hexanes was added drop-wise. After stirring for 10 min the resulting LDA solution was cooled to -78 C. and a solution of 2.00 g (13 mmol) <strong>[145689-34-5]2,3-difluorophenyl-acetonitrile</strong> in 5 ml tetrahydrofuran slowly added. The reaction mixture was stirred at -78 C. for 40 min, then 2.22 g (16 mmol) methyl iodide were added and the cooling bath was removed after 5 min. The mixture was stirred for 2.5 h at room temperature, and then aqueous ammonium chloride solution was added. The mixture was extracted twice with ethyl acetate. The combined organic layers were dried over MgSO4, filtered and evaporated. The residue was purified using column chromatography (SiO2, heptanes/ethyl acetate 9:1) to yield 1.12 g of rac-2-(2,3-difluoro-phenyl)-propionitrile as a light yellow liquid; MS (EI): 167.1 (M+·), 152.1 (((M-CH3)+·), 100%).
  • 11
  • [ 145689-34-5 ]
  • [ 140-88-5 ]
  • [ 1375470-96-4 ]
YieldReaction ConditionsOperation in experiment
With hydroquinone; potassium hydroxide; In methanol; at 160℃; for 16h; Intermediate 13 (3S,5S)-3-Amino-5-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-2-one hydrochloride; Step A: Ethyl 4-cyano-4-(2,3-difluorophenyl)butanoate; To a mixture of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (40.5 g, 265 mmol), ethyl acrylate (24 mL, 220 mmol), and hydroquinone (50 mg, 0.45 mmol) was added KOH (2 M in MeOH, 2.0 mL, 4.0 mmol) and the resulting mixture was heated at 160 C. for 16 h and then allowed to cool to ambient temperature. The crude mixture was purified by silica gel chromatography, eluting with a gradient of hexanes:EtOAc-100:0 to 50:50, to give the title compound. MS: m/z=207.9 (M-OEt).
With hydroquinone; potassium hydroxide; In methanol; at 160℃; for 16h; (35',5^-3-Amino-5-(23-difluorophenyl)-l-(2,2,2-trifluoroethyl piperidin-2-one hydrochloride; Step A: Ethyl 4-cvano-4-f2,3-difluorophenyl)butanoate; To a mixture of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (40.5 g, 265 mmol), ethyl acrylate (24 mL, 221 mmol), and hydroquinone (50 mg, 0.45 mmol) was added OH (2 M in MeOH, 2.0 mL, 4.0 mmol) and the resulting mixture was heated at 160 C for 16 h and then allowed to cool to ambient temperature. The crude mixture was purified by silica gel chromatography, eluting with a gradient of hexanes: EtOAc - 100:0 to 50:50, to give the title compound. MS: miz = 207.9 (M - OEt).
With hydroquinone; potassium hydroxide; In methanol; at 160℃; for 16h; To a mixture of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (40.5 g, 265 mmol), ethyl acrylate (24 mL, 221 mmol), and hydroquinone (50 mg, 0.45 mmol) was added KOH (2 M in MeOH, 2.0 mL, 4.0 mmol) and the resulting mixture was heated at 160 C for 16 h and then allowed to cool to ambient temperature. The crude mixture was purified by silica gel chromatography, eluting with a gradient of hexanes:EtOAc - 100:0 to 50:50, to give the title compound. MS: mlz = 207.9 (M - OEt).
With hydroquinone; potassium hydroxide; In methanol; at 160℃; for 16h; Step A: Ethyl 4-cyano-4-(2,3-difluorophenyl)butanoate (0256) To a mixture of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (40.5 g, 265 mmol), ethyl acrylate (24 mL, 221 mmol), and hydroquinone (50 mg, 0.45 mmol) was added KOH (2 M in MeOH, 2.0 mL, 4.0 mmol) and the resulting mixture was heated at 160 C. for 16 h and then allowed to cool to ambient temperature. The crude mixture was purified by silica gel chromatography, eluting with a gradient of hexanes:EtOAc-100:0 to 50:50, to give the title compound. MS: m/z=207.9 (M-OEt).

  • 12
  • [ 145689-34-5 ]
  • N-t-butoxycarbonyl-3-iodo-D-alanine methyl ester [ No CAS ]
  • methyl 2-[(tert-butoxycarbonyl)amino]-4-cyano-4-(2,3-difluorophenyl)butanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Intermediate 11 tert-Butyl [(3S,5S)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamate; Step A: Methyl 2-[(tert-butoxycarbonyl)amino]-4-cyano-4-(2,3-difluorophenyl)butanoate; To a solution of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (18.6 g, 122 mmol) in N,N-dimethylformamide (243 mL) at 0 C. was added sodium hydride (60% dispersion in mineral oil) (4.37 g, 109 mmol). After 20 min, methyl N-(tert-butoxycarbonyl)-3-iodo-D-alaninate (20.0 g, 60.8 mmol) was added, and the resulting mixture stirred 50 min. Saturated aqueous sodium bicarbonate was added, and the mixture was warmed to ambient temperature. Water was added and the mixture was extracted with ethyl acetate (3×). The combined organic extracts were washed with water (3×), brine, dried over magnesium sulfate, filtered and concentrated. Purification by silica gel chromatography (100% hexanes?20% hexanes/ethyl acetate) gave the title compound. MS: m/z=377.3 (M+Na).
12 g Example 1.2 (6S .V (6￡8.S)-6-(2,3-Difluo^ <3]pyridin-8-yl]-2l-oxo 25j etrahy ft]pyr idine] -3 -carb xamide Step A: Methyl 2-[(feA-f-butoxycarbonyl)aminol-4-cyano-4-(2,3-difluorophenyl)butanoate To a solution of <strong>[145689-34-5](2,3-difluorophenyl)acetonitrile</strong> (18.6 g, 122 mmol) ?eta Nu,Nu- dimethylformamide (243 mL) at 0 C was added sodium hydride (60% dispersion in mineral oil) (4.37 g, 109 mmol). After 20 min, methyl N~(tert~butoxycarbonyl)~3~iodo-Z)-alaninate (20.0 g, 60.8 mmol) was added, and the resulting mixture stirred 50 min. Saturated aqueous sodium bicarbonate was added, and the mixture was warmed to ambient temperature. Water was added and the mixture was extracted with ethyl acetate (3 ). The combined organic extracts were washed with water (3x), brine, dried over magnesium sulfate, filtered and concentrated. Purification by silica gel chromatography (100% hexanes? 20% hexanes/ ethyl acetate) gave the title compound (12.0 g). MS 377.3 (M+Na),
  • 13
  • [ 145689-34-5 ]
  • tert-butyl [(3R,5R)-5-(2,3-difluorophenyl)-2-oxopiperidin-3-yl]carbamate [ No CAS ]
  • [ 1375541-88-0 ]
  • 14
  • [ 145689-34-5 ]
  • [ 1375541-90-4 ]
  • 15
  • [ 145689-34-5 ]
  • [ 1375541-92-6 ]
  • 16
  • [ 145689-34-5 ]
  • [ 1375470-97-5 ]
  • 18
  • [ 145689-34-5 ]
  • (3RS,5RS)-3-azido-5-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)piperidin-2-one [ No CAS ]
  • 19
  • [ 145689-34-5 ]
  • [ 1375471-00-3 ]
  • [ 1375471-01-4 ]
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; ;