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[ CAS No. 50438-47-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 50438-47-6
Chemical Structure| 50438-47-6
Chemical Structure| 50438-47-6
Structure of 50438-47-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50438-47-6 ]

CAS No. :50438-47-6 MDL No. :MFCD00094195
Formula : C9H10BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :JDWFXKUASRMYEO-UHFFFAOYSA-N
M.W : 228.09 Pubchem ID :4324567
Synonyms :

Calculated chemistry of [ 50438-47-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.36
TPSA : 20.31 Ų

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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.661 mg/ml ; 0.0029 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 4.55 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.11 mg/ml ; 0.000483 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 50438-47-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 50438-47-6 ]

* 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 [ 50438-47-6 ]

[ 50438-47-6 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 579-10-2 ]
  • [ 50438-47-6 ]
YieldReaction ConditionsOperation in experiment
With bromine; at 25℃; for 2h; Step 2, Control the temperature of the reaction system below 25 C,168 g of bromine was added dropwise to the reaction system,Stir for 2h after dripping,Sampling and analysis until the mass percentage of <strong>[579-10-2]N-methylacetanilide</strong> is less than 1%,Add 180 grams of water to the reaction system,20g sodium sulfite,Stir until the red fades,Cooling down to 0 degrees,The reaction system is then subjected to suction filtration treatment;
  • 2
  • [ 103-88-8 ]
  • [ 74-88-4 ]
  • [ 50438-47-6 ]
YieldReaction ConditionsOperation in experiment
90% (ii) N-(4-Bromophenyl)-N-methylacetamide Sodium hydride (101.5 mg, 2.33 mmol) (55% in paraffin liquid) was added to a solution of 249 mg (1.16 mmol) of the title compound produced in step (i) of Reference Example 7 in N,N-dimethylformamide (2.5 ml), and the mixture was stirred at room temperature for 30 min. Thereafter, methyl iodide was added, and the mixture was stirred at room temperature for 1 hr. The reaction was stopped by adding a saturated aqueous sodium hydrogencarbonate solution, and the reaction solution was extracted with ethyl acetate. The organic layer was washed with water and saturated brine in that order, was dried over anhydrous sodium sulfate, and was filtered. The filtrate was concentrated under the reduced pressure, and the residue was purified by column chromatography on silica gel (hexane : ethyl acetate = 2 : 1) to give 239 mg (yield 90%) of the title compound. 1H-NMR (400 MHz, CDCl3) delta: 1.88 (3H, s), 3.24 (3H, s), 7.08 (2H, d, J = 8.5 Hz), 7.54 (2H, d, J = 8.5 Hz). MS (FAB+) m/z: 227 (M+ + 1).
74% N-(4-Bromophenyl)-7V-methyl-acetamide (62) EPO <DP n="237"/><strong>[103-88-8]4-bromoacetanilide</strong> (1.0 g, 4.67 mmol) in DMF (5 mL) is added dropwise to a suspension of sodium hydride (224 mg, 5.61 mmol, 60% dispersion in mineral oil) in DMF (5 mL) at 0C. After stirring 1 h at 0C, iodomethane (349 mul, 5.61 mmol) is added and the reaction mixture warmed to RT and stirred 16 h. The reaction is quenched with water (15 mL) and extracted into EtOAc (3 x 15 mL); the combined organic phases are then dried over Na2SO4 and reduced in vacuo. Purification by column chromatography (40% EtOAc in heptane) gives the title compound. Yield: 780 mg (74%).LC/MS tr 1.17 min. MS(ES+) m/z 230, 228 (M+H
74% Synthesis of Compound 318lambdaf-(4-Bromophenyl)-lambda''-methyl-acetamide (62)<strong>[103-88-8]4-bromoacetanilide</strong> (1.0 g, 4.67 mmol) in DMF (5 mL) was added dropwise to a suspension of sodium hydride (224 mg, 5.61 mmol, 60% dispersion in mineral oil) in DMF (5 mL) at 0C. After stirring 1 h at 0C, iodomethane (349 mul, 5.61 mmol) <n="149"/>was added and the reaction mixture warmed to RT and stirred 16 h. The reaction was quenched with water (15 mL) and extracted into EtOAc (3 x 15 mL); the combined organic phases were then dried over Na2SO4 and reduced in vacuo. Purification by column chromatography (40% EtOAc in heptane) gave the title compound.Yield: 780 mg (74%).LCZMS f1. 1.17 min.MS(ES+) m/z 230, 228 (M+H).
74% JV-(4-Bromophenyl)-7V-methyl-acetamide (62); EPO <DP n="237"/><strong>[103-88-8]4-bromoacetanilide</strong> (1.0 g, 4.67 mmol) in DMF (5 mL) is added dropwise to a suspension of sodium hydride (224 mg, 5.61 mmol, 60% dispersion in mineral oil) in DMF (5 mL) at 0C. After stirring 1 h at 0C, iodomethane (349 mul, 5.61 mmol) is added and the reaction mixture warmed to RT and stirred 16 h. The reaction is quenched with water (15 mL) and extracted into EtOAc (3 x 15 mL); the combined organic phases are then dried over Na2SO4 and reduced in vacuo. Purification by column chromatography (40% EtOAc in heptane) gives the title compound. Yield: 780 mg (74%). LC/MS fr 1.17 min. MS(ES+) m/z 230, 228 (M+H).
74% Synthesis of Compound 318; yV-(4-Bromophenyl)-7V-methyl-acetamide (62); <strong>[103-88-8]4-bromoacetanilide</strong> (1.0 g, 4.67 mmol) in DMF (5 mL) is added dropwise to a suspension of sodium hydride (224 mg, 5.61 mmol, 60% dispersion in mineral oil) in DMF (5 mL) at 0C. After stirring 1 h at 0C, iodomethane (349 mul, 5.61 mmol) is added and the reaction mixture warmed to RT and stirred 16 h. The reaction is quenched with water (15 mL) and extracted into EtOAc (3 x 15 mL); the combined organic phases are then dried over Na2SO4 and reduced in vacuo. Purification by column chromatography (40% EtOAc in heptane) gives the title compound. Yield: 780 mg (74%).LC/MS ;r 1.17 min. MS(ES+) m/z 230, 228 (M+H).

  • 3
  • [ 50438-47-6 ]
  • [ 4714-62-9 ]
  • 4
  • [ 586-77-6 ]
  • [ 64-19-7 ]
  • [ 50438-47-6 ]
YieldReaction ConditionsOperation in experiment
59% With iron(III) chloride hexahydrate; oxygen; pivalic anhydride In toluene at 85℃; for 24h; Synthesis and characterization of the products 3 General procedure: To a mixture of amine 1 (0.5 mmol), pivalic anhydride (1.0mmol), carboxylic acid 2 (1.0 mmol), and FeCl3*6H2O (0.1mmol), toluene (2.0 mL) were added under nitrogen at roomtemperature. Nitrogen flow was closed and oxygen was then introduced into the Schlenk tube via a needle from an oxygen balloon. The resulting mixture was stirred under 85 °C for 24 h. The temperature of reaction was cooled to roomtemperature and the solvent was evaporated in vacuo. The residue was purified by flash column chromatography on silica gel with ethyl acetate/petroleum ether (v/v=1:10) as aneluent to afford the pure product 3 [8].
  • 5
  • [ 50438-47-6 ]
  • [ 6911-87-1 ]
  • [ 67274-54-8 ]
YieldReaction ConditionsOperation in experiment
99%; < 1% With triethyl borane; Triethoxysilane; sodium hydroxide; In hexane; at 80℃; for 6h;Inert atmosphere; Sealed tube; Under argon atmosphere, NaOH and triethyl boron were first stirred at room temperature to form a clear clear solution at a concentration of 1 M / L; Subsequently, 10 mol (2 mol%) of the above-mentioned triethylboron solution, 5 mmol of amide substrate, 15 mmol of silane, 2 mL of solvent Into a 10 mL sealed tube and placed in an oil bath at 80 C for 6 hours with heating. The reaction was completed and the reaction was exposed to air quenching, followed by The yield was determined by column chromatography and gas chromatography and a pure product was obtained. When using polymethylhydrogensiloxane (PMHS) and When the tetrahydrofuran is used as the silane and the solvent, the yields of the products A and B are respectively 87%, <1%; when the triethoxysilane The yield of the products A and B is 99%, <1%, respectively
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