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[ CAS No. 57381-39-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 57381-39-2
Chemical Structure| 57381-39-2
Structure of 57381-39-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 57381-39-2 ]

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Product Details of [ 57381-39-2 ]

CAS No. :57381-39-2 MDL No. :MFCD00142875
Formula : C7H3BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :MDHNVHCZDCSTMS-UHFFFAOYSA-N
M.W : 200.01 Pubchem ID :93654
Synonyms :

Calculated chemistry of [ 57381-39-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.81
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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 2.9
Consensus Log Po/w : 2.55

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.176 mg/ml ; 0.000881 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.535 mg/ml ; 0.00268 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0481 mg/ml ; 0.00024 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 57381-39-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 57381-39-2 ]

* 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 [ 57381-39-2 ]

[ 57381-39-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 765916-70-9 ]
  • [ 13716-12-6 ]
  • [ 57381-39-2 ]
  • [ 765916-69-6 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride;tris(dibenzylideneacetone)dipalladium (0); In tetrahydrofuran; 2-Methylpentane; water; 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; ethyl acetate; 5'-Acetyl-4,2'-difluorobiphenyl-2-carbonitrile To a degassed solution of 1-[4-fluoro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)phenyl]ethanone (12 g, 45.43 mmol), 2-bromo-5-fluorobenzonitrile (9.09 g, 5.28 ml, 45.44 mmol), potassium fluoride (7.92 g, 136.31 mmol) and tris(dibenzylideneacetone)palladium(0) (0.834 g, 0.908 mmol) in THF (200 ml) and water (10 ml) was added tri-tert butylphosphine (10% weight solution) (0.368 g, 3.63 ml, 1.817 mmol). The reaction was heated at 70 C. for 14 h then allowed to cool to ambient temperature. The reaction was partitioned between water (200 ml) and ether (300 ml). The aqueous phase was extracted with ether (150 ml) and the combined organics washed with brine (200 ml), dried (MgSO4), filtered and evaporated to give a brown solid. The solid was dissolved in DCM and adsorbed onto silica. The crude product was chromatographed on silica (5-20% EtOAc in isohexane) to give the title product as a white solid (6.8 g): δH (400 MHz, CDCl3) 2.63 (3H, s), 7.31 (1H, t, J 9.0 Hz), 7.40-7.44 (1H, m), 7.50-7.53 (2H, m), 8.02-8.10 (2H, m).
  • 2
  • [ 75-16-1 ]
  • [ 57381-39-2 ]
  • [ 1006-33-3 ]
YieldReaction ConditionsOperation in experiment
45% 33a 33bTo a solution of 2-bromo-5-fluoro-benzonitrile 33a (10 g, 50 mmol) in dry tetrahydrofuran (100 mL) under nitrogen was added methylmagnesium bromide (3.2 M in ether, 19 mL, 60.0 mmol), and the resulting mixture was heated to reflux for 4 hours. The RM was then cooled down to RT, poured into a 2 N HCl solution (100 mL) and then diluted with methanol (100 mL). The resulting green solution was concentrated on a steam bath for 1 h at which point the organic solvents had been removed and the crude product had precipitated. The reaction mixture was then extracted with ethyl acetate, dried over MgSO4 and concentrated. The residue was purified by column chromatography using heptane and dichloromethane to give 4.88 g (45% yield) of the desired product l-(2-bromo-5-fluorophenyl)ethanone 33b as a pink oil; m/z 218 [M+H]+.
45% In tetrahydrofuran; diethyl ether; for 4h;Inert atmosphere; Reflux; To a solution of 2-bromo-5-fluorobenzonitrile (10.0 g, 48.5 mmol) in anhydrous tetrahydrofuran (100 mL) under nitrogen was added methylmagnesium bromide (3.2M in ether, 19 mL, 60.0 mmol). The resulting mixture was heated to reflux for 4 h. The reaction mixture was then cooled, poured into 2N hydrochloric acid (100 mL), and diluted with methanol (100 mL). The organic solvents were removed and the crude product precipitated out. The reaction mixture was extracted with ethyl acetate, dried over MgS04, and concentrated. The residue was purified by column chromatography (heptane/dichloromethane) to give 4.88 g (21.9 mmol, 45percent) of compound 86 as a pink oil.
45% In tetrahydrofuran; diethyl ether; for 4h;Reflux; To a solution of 2-bromo-5-fluorobenzonitrile (10.0 g, 48.5 mmol) in anhydrous tetrahydrofuran (100 mL) under nitrogen was added methylmagnesium bromide (3.2M in ether,19 mL, 60.0 mmol). The resulting mixture was heated to reflux for 4 h. The reaction mixture was then cooled, poured into 2N hydrochloric acid (100 mL), and diluted with methanol (100 mL). The organic solvents were removed and the crude product precipitated out. The reaction mixture was extracted with ethyl acetate, dried over MgSO4, and concentrated. The residue was purified by column chromatography (heptane/dichioromethane) to give 4.88 g (21.9 mmol, 45percent)of compound 86 as a pink oil.
  • 3
  • [ 57381-39-2 ]
  • [ 747392-34-3 ]
YieldReaction ConditionsOperation in experiment
55.5% With sodium tetrahydroborate; trifluoroacetic acid; In tetrahydrofuran; at 20℃; for 16h; To a solution of 2-bromo-5-fluorobenzonitrile (3.0g, 15.00mmol) and NaBH4 (1.419 g, 37.5 mmol) in THF (30mL) was slowly added TFA (3.47 ml., 45.0 mmol) over a period of20 min. The resulting mixture was stirred at rt for 16 hours, then MeOH (10 mL) was added and the mixture wasstirred for another 30 min. It was then diluted with EtOAc(200 ml.), washed with water, dried over Na2S04 and evaporated.The residue was purified on an 80 g Thompson silicacartridge (3% to 100% B in Hexanes, 1200 ml., B: 10%MeOH in EtOAc). The desired product was obtained as acolorless oil (1.70 g, 8.33 mmol, 55.5% yield).
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