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[ CAS No. 4926-28-7 ] {[proInfo.proName]}

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Chemical Structure| 4926-28-7
Chemical Structure| 4926-28-7
Structure of 4926-28-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4926-28-7 ]

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Product Details of [ 4926-28-7 ]

CAS No. :4926-28-7 MDL No. :MFCD00082590
Formula : C6H6BrN Boiling Point : -
Linear Structure Formula :NC5H3(CH3)Br InChI Key :LSZMVESSGLHDJE-UHFFFAOYSA-N
M.W : 172.02 Pubchem ID :2734087
Synonyms :

Calculated chemistry of [ 4926-28-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.9
TPSA : 12.89 ?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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.54
Consensus Log Po/w : 2.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.68
Solubility : 0.362 mg/ml ; 0.0021 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 2.58 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.26
Solubility : 0.0948 mg/ml ; 0.000551 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 4926-28-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4926-28-7 ]

* 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 [ 4926-28-7 ]

[ 4926-28-7 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 4926-28-7 ]
  • [ 116332-54-8 ]
  • [ 158876-70-1 ]
  • 2
  • [ 4926-28-7 ]
  • [ 15016-42-9 ]
  • [ 946844-54-8 ]
  • 3
  • [ 4926-28-7 ]
  • [ 118289-17-1 ]
  • 4
  • [ 4926-28-7 ]
  • [ 14221-01-3 ]
  • [ 80500-27-2 ]
  • [ 67-63-0 ]
  • [ 289470-05-9 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In 1,2-dimethoxyethane; Preparation 75 To a suspension of 2-bromo-4-methylpyridine (5.16 g), 4-methyl-3-nitrophenylboronic acid (7.06 g) and tetrakis(triphenylphosphine)-palladium (1.73 g) in 1,2-dimethoxyethane (100 ml) was added 2M aqueous solution of sodium carbonate (39 ml). The mixture was stirred at 80 C. for 12 hours under a nitrogen atmosphere, then cooled to room temperature and diluted with ethyl acetate. The organic layer was separated, washed with water and brine and dried over sodium sulfate. The solvent was evaporated under reduced pressure. 2-Propanol was added to the residue. The precipitate was collected by filtration and dried under reduced pressure to give 4-(4-methylpyridin-2-yl)-2-nitrotoluene (4.54 g). 1H-NMR (CDCl3): δ2.44(3H,s), 2.65(3H,s), 7.11(1H,d,J=4.3 Hz), 7.43(1H,d,J=8.0 Hz), 7.58(1H,s), 8.17(1H,dd,J=8.0 Hz,1.9 Hz), 8.55(1H,d,J=5.0 Hz), 8.58(1H,d,J=1.9 Hz)
  • 5
  • [ 4926-28-7 ]
  • [ 402-69-7 ]
  • [ 656239-43-9 ]
YieldReaction ConditionsOperation in experiment
36% To a solution of 2-bromo-4-methyl-pyridine (2.58g, 15 [MMOL)] in anhydrous THF (50 [ML) AT-30°C,] was added dropwise [NAHMDS] (solution 2M in THF, 15ml, 30 [MMOL)] and the mixture was stirred [AT-30°C] for 2 hours. A solution of intermediate 20 (2.74g, 15 [MMOL)] in THF (50 ml) was added dropwise and the mixture was stirred at -30°C for 1 hour and then poured into water. After extraction with EtOAc, the organic phase was dried over [NA2SO4] and concentrated under reduced pressure. The residue was purified by chromatography on silica gel [(CH2CI2/MEOH,] 99: 1). The title compound was obtained as a yellow solid (1.6g, 36percent); [[APCI] MS] m/z=295 (MH+).
  • 6
  • [ 4926-28-7 ]
  • [ 33024-60-1 ]
  • 2-(N-(tetrahydro-2H-pyran-4-yl)amino)-4-methylpyridine [ No CAS ]
  • 7
  • [ 4926-28-7 ]
  • [ 33024-60-1 ]
  • [ 865-48-5 ]
  • 2-(N-(tetrahydro-2H-pyran-4-yl)amino)-4-methylpyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.11 g (49%) tris-(dibenzylideneacetone)dipalladium(0); In hexane; ethyl acetate; toluene; 4-Methyl-N-(tetrahydro-2H-pyran-4-yl)pyridin-2-amine Example 3d Compound 3d was prepared according to general procedure B from 2-bromo-4-methylpyridine (0.20 g, 1.2 mmol), <strong>[33024-60-1]tetrahydro-2H-pyran-4-amine hydrochloride</strong> (0.19 g, 1.4 mmol), NaOt-Bu (0.27 g, 2.8 mmol), Pd2(dba)3 (21 mg, 0.023 mmol), BINAP (29 mg, 0.046 mmol), and toluene (30 mL) within 2 h at 70° C. flash chromatography: SiO2, from n-hexane/EtOAc 1:1 to 100percent EtOAc yield: 0.11 g (49percent)
  • 8
  • [ 4926-28-7 ]
  • [ 204905-77-1 ]
  • [ 1281847-13-9 ]
YieldReaction ConditionsOperation in experiment
95% a) 2-(2-Bromopyrid-4-yl)-1-(3,4-ethylenedioxythien-2-yl)ethanol (9). 4-Methyl-2-bromopyridine (450 mg, 2.62 mmol) was dissolved in anhyd THF (10 mL) and the resulting mixture was cooled to -78C. LDA (1.76 mL, 1.8 M solution in THF, 3.17 mmol) was added dropwise and the resulting mixture was stirred for 1 h at the same temperature. A solution of <strong>[204905-77-1]3,4-ethylenedioxythiophene-2-carboxaldehyde</strong> (500 mg, 2.94 mmol) in THF (20 mL) was added and the resulting mixture was stirred for 30 min at room temperature. AcOEt (120 mL) and water (120 mL) were added and the layers were separated. The organic layer was washed with water (2 x 150 mL), dried (Na2SO4) and the solvent was removed by rotary evaporation. Flash chromatography of the residue (silica gel, petroleum ether / AcOEt 1:1) afforded (9) as a yellow oil (850 mg, 2.48 mmol, 95%). 1H NMR (500 MHz, CDCl3) delta 8.23 (d, J = 5.0 Hz, 1 H), 7.38 (s, 1 H), 7.10 (d, J = 5.0 Hz, 1 H), 6.29 (s, 1H), 5.18 (t, J = 6.7 Hz, 1 H), 4.20 - 4.05 (m, 4 H), 3.20 - 2.95 (m, 2 H).
95% 4-Methyl-2-bromopyridine (450 mg, 2.62 mmol) was dissolved in anhyd THF (10 mL) and the resulting mixture was cooled to -78C. LDA (1.76 mL, 1.8 M solution in THF, 3.17 mmol) was added dropwise and the resulting mixture was stirred for 1 h at the same temperature. A solution of <strong>[204905-77-1]3,4-ethylenedioxythiophene-2-carboxaldehyde</strong> (500 mg, 2.94 mmol) in THF (20 mL) was added and the resulting mixture was stirred for 30 min at room temperature. AcOEt (120 mL) and water (120 mL) were added and the layers were separated. The organic layer was washed with water (2 x 150 mL), dried (Na2S04) and the solvent was removed by rotary evaporation. Flash chromatography of the residue (silica gel, petroleum ether / AcOEt 1 :1) afforded (9) as a yellow oil (850 mg, 2.48 mmol, 95%). 1H NMR (500 MHz, CDCls) 58.23 (d, J= 5.0 Hz, 1 H), 7.38 (s, 1 H), 7.10 (d, J= 5.0 Hz, 1 H), 6.29 (s, 1H), 5.18 (t, J = 6.7 Hz, 1 H), 4.20 - 4.05 (m, 4 H), 3.20 - 2.95 (m, 2 H).
  • 9
  • [ 4926-28-7 ]
  • [ 68-12-2 ]
  • [ 955370-07-7 ]
YieldReaction ConditionsOperation in experiment
76.5% To a stirred solution of n-butyllithium (1 L, 1 .6 M in hexane) in tetrahydrofuran was added diisopropylamine (600 mL) dropwise through a dropping funnel at -10 C under an N2 atmosphere for 30 minutes. The ice bath was removed and the reaction mixture was cooled to -78 C. A solution of 2-bromo-6-methyl pyridine (100 g, 0.58 mol) in THF ( .6 L) was added and the color changed pale yellow to dark brown. The mixture was stirred for 1 hour at the same temperature and then Lambda/,Lambda/'-dimethylformamide (200 mL, 2.147 mol) was added. After 60 minutes at -78 C, methanol (1.6 L) and acetic acid (160 mL, 2.49 mol) were added. Then sodium borohydride (28 g, 0.557 mol) was added at -78 C and the mixture was allowed to come to room temperature and was stirred overnight. The color changed dark brown to yellow color. The reaction mixture was diluted with ethyl acetate (3.0 L) and 10% citric acid solution (1.5 L) and was extracted with EtOAc (2 x 2L), and washed with brine (1 L). The combined organic extracts were dried over Na2S04 and solvents were removed under reduced pressure. The residue was purified by column chromatography on silica gel (60-120 mesh) using ethyl acetate/n-heptane (30/70) to afford the title compound as a pale yellow oil (90 g, 76.5%). 1H-NMR (400 MHz, CDCI3): delta = 7.43 (t, 1 H), 7.34 (d, 1 H), 7.16 (d, 1 H), 4.02 (q, 2H), 3.09 (t, 1 H), 3.01 (t, 2H)
  • 10
  • [ 4926-28-7 ]
  • [ 212386-71-5 ]
  • 2-(4-ethoxy-2,3-difluorophenyl)-4-methylpyridine [ No CAS ]
  • 11
  • [ 4926-28-7 ]
  • [ 6933-49-9 ]
  • 2-methoxy-9-(4-methylpyridin-2-yl)-9H-carbazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
98% With dicyclohexyl-(2',6'-dimethoxybiphenyl-2-yl)-phosphane; tris-(dibenzylideneacetone)dipalladium(0); sodium t-butanolate; In toluene; at 125℃; for 18h;Inert atmosphere; In a 500 mL three-neck round-bottom flask was added <strong>[6933-49-9]2-methoxy-9H-carbazole</strong> (6.2 g, 31.5 mmol), 2-bromo-4-methylpyridine (3.9 mL, 34.7 mmol), dicyclohexyl(2?,6?-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine (1.3 g, 3.2 mmol), Pd2(dba)3 (1.4 g, 1.6 mmol) and sodium tert-butoxide (4.6 g, 47.3 mmol) with 230 mL of toluene. The reaction mixture was degassed for 20 min. and heated to reflux at 125 C. in an oil bath under nitrogen for 18 h. After cooling to room temperature, the reaction mixture was passed through a tightly packed Celite plug, washing with DCM and EtOAc. After removal of the solvents under reduced pressure, the crude material was first chromatographed on a silica gel column with 95/5 hexane/EtOAc (v/v) to 85/15 hexane/EtOAc (v/v) to give 8.9 g (98%) of 2-methoxy-9-(4-methylpyridin-2-yl)-9H-carbazole as a white solid. The product was confirmed by GC/MS and NMR.
  • 12
  • [ 4926-28-7 ]
  • [ 175205-81-9 ]
  • 4-methyl-4'-(trifluoromethyl)-2,2'-bipyridine [ No CAS ]
  • 13
  • [ 4926-28-7 ]
  • [ 15016-42-9 ]
  • 2,7-dimethyl-6H-pyrido[2,1-a]isoquinolin-6-one [ No CAS ]
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