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[ CAS No. 121246-96-6 ] {[proInfo.proName]}

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Chemical Structure| 121246-96-6
Chemical Structure| 121246-96-6
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Product Details of [ 121246-96-6 ]

CAS No. :121246-96-6 MDL No. :MFCD07371660
Formula : C5H3ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :QRVSQUNWTBLLOC-UHFFFAOYSA-N
M.W : 142.54 Pubchem ID :17962962
Synonyms :

Calculated chemistry of [ 121246-96-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.43
TPSA : 42.85 ?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) : -6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.69
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 0.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 4.6 mg/ml ; 0.0323 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 13.9 mg/ml ; 0.0974 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.19
Solubility : 0.916 mg/ml ; 0.00643 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 121246-96-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 121246-96-6 ]

* 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 [ 121246-96-6 ]

[ 121246-96-6 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 14508-49-7 ]
  • [ 109-94-4 ]
  • [ 121246-96-6 ]
  • 2
  • 2-chloro-3-[1,3]dithian-2-yl-pyrazine [ No CAS ]
  • [ 121246-96-6 ]
  • 3
  • [ 109-01-3 ]
  • [ 121246-96-6 ]
  • [ 870134-04-6 ]
YieldReaction ConditionsOperation in experiment
40% With potassium carbonate; In 1,4-dioxane; for 1h;Heating / reflux; PREPARATION 14; EPO <DP n="71"/>4-Methyl-3,4,5,6-tetrahvdro-2H-?,2'lbipyrazinyl-3'-carbaldehvde;.S-Chloro-pyrazine^-carb-aldehyde (Turck, et al., Synthesis 1988, 881-4) (6.01 g, -40 mmol), N-methylpiperazine (6.6 mL, 59.4 mmol) and K2CO3 (8.3g, 60.0 mmol) were refluxed for 1h in dioxane (250 mL). After cooling, the mixture was filtered and concentrated to an orange oil. This was dissolved in EtOAc (500 mL) and washed with water (4x150 mL) and brine, dried (MgSO4) and concentrated. Chromatography with 5% MeOH/ CH2CI2 gave 3.34 g (40%) of PP14 as a dark red oil : NMR (CDCI3) 9.94 (s, 1 H), 8.18 (d, J= 2.1 Hz, 1 H), 8.08 (d, J = 2.1 Hz, 1 H), 3.59 (t, J= 5.2 Hz, 4H), 2.53 (t, J = 5.0 Hz, 4H), 2.32 (s, 3H).
With potassium carbonate; In 1,4-dioxane; at 100℃; for 1.5h; Preparation 1; 4-Methyi-3,4,5,6-tetrahydro-2H-[1,2'lbip(at)rrazinyl-3'-carbaldehyde; n-BuLi (56 mmol, 22.4 mL, 2.5 M in hexanes) was added to tetrahydrofuran (300 mL) cooled to-78 C followed by the addition of 2,2-6,6-tetramethylpiperidine (52 mmol, 8.71 mL). The solution was removed from the cooling bath and stirred for 30 minutes and then cooled back to -78C. 2-chloropyrazine (40 mmol, 3.65 mL) was added dropwise, and the solution turned a reddish-brown color. After stirring 30 minutes, methylformate (60 mmol, 3.7 mL) was added and the reaction mixture was stirred for 2.25 hrs at -78C. Acetic acid (8 mL) was added and the mixture was warmed to 0C, was washed 3 times with 1: 1 brine-water, dried over sodium sulfate, and then concentrated in vacuo. The residue was dissolved in 1,4- dioxane (250 mL) and 1-methylpiperazine (60 mmol, 6.6mL) and potassium carbonate solution (8.28g in 60 mL of water) were added and the mixture was heated at 100C for 1.5 hours. After cooling to room temperature, the mixture was filtered through a Celite pad which was then washed with chloroform. The filtrate was concentrated in vacuo and purified by silica gel chromatography (100: 1:1 chloroform-methanol-ammonium hydroxide) to yield 3.3 g (40% yield for two steps) of 4-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-3'-carbaldehyde; 13C NMR (100 MHz, CDC13) d 191.7,154.3, 145.3,134.5, 133.2, 55.1, 48.7, 46.3; MS (AP/CI) 207.2 (M+H)+.
  • 4
  • [ 109-94-4 ]
  • [ 121246-96-6 ]
YieldReaction ConditionsOperation in experiment
2,2,6,6-Tetramethylpiperidine (19.7ml, 117mmol) was added to a solution of n-butyl lithium (69.3ml of a 1.6M solution in hexane, lllmmol) in anhydrous THF (200ml) at -760C under an atmosphere of nitrogen, keeping the reaction temperature below -7O0C. The reaction mixture was stirred at -7O0C for 15 minutes then allowed to warm to O0C and stirred for a further 30 minutes before being cooled to -760C. 2-Chloropyrazine (1Og, 87.3mmol) was added dropwise such that the reaction temperature was kept below -7O0C. The reaction mixture was then stirred at -700C for 30 minutes. Ethyl formate (7.5ml, 98mmol) was then added such that the reaction temperature was kept below -700C. The reaction mixture was then stirred at -7O0C for 1.5 hours. Glacial acetic acid (13ml,.218mmol) was added at -7O0C and the mixture then allowed to warm to ambient temperature and the volatiles were removed by evaporation. The residue dissolved in ethanol (100ml) and hydroxylamine (6.83g, 105mmol) and triethylamine (24.2ml, 175mmol) were added. The mixture was heated at 500C for 18 hours and the volatiles were then removed by evaporation. The residue was dissolved in diethylether and any remaining insoluble material was removed by filtration. The filtrate was washed with water, the solvent removed from the organic layer by evaporation and the residue purified by chromatography on silica gel eluting with DCM, then with diethylether / DCM (1:4) and finally with EtOAc to give 3-chloropyrazine-2- carboxaldehyde oxime (5.21g, 37.9%) as a solid; NMR Spectrum 8.37 (s, IH), 8.50 (d, IH), 8.70 (d, IH), 12.25 (s, IH).
  • 5
  • [ 121246-96-6 ]
  • [ 911816-14-3 ]
YieldReaction ConditionsOperation in experiment
With hydroxylamine; triethylamine; In ethanol; at 50℃; for 18h; 2,2,6,6-Tetramethylpiperidine (19.7ml, 117mmol) was added to a solution of n-butyl lithium (69.3ml of a 1.6M solution in hexane, lllmmol) in anhydrous THF (200ml) at -760C under an atmosphere of nitrogen, keeping the reaction temperature below -7O0C. The reaction mixture was stirred at -7O0C for 15 minutes then allowed to warm to O0C and stirred for a further 30 minutes before being cooled to -760C. 2-Chloropyrazine (1Og, 87.3mmol) was added dropwise such that the reaction temperature was kept below -7O0C. The reaction mixture was then stirred at -700C for 30 minutes. Ethyl formate (7.5ml, 98mmol) was then added such that the reaction temperature was kept below -700C. The reaction mixture was then stirred at -7O0C for 1.5 hours. Glacial acetic acid (13ml,.218mmol) was added at -7O0C and the mixture then allowed to warm to ambient temperature and the volatiles were removed by evaporation. The residue dissolved in ethanol (100ml) and hydroxylamine (6.83g, 105mmol) and triethylamine (24.2ml, 175mmol) were added. The mixture was heated at 500C for 18 hours and the volatiles were then removed by evaporation. The residue was dissolved in diethylether and any remaining insoluble material was removed by filtration. The filtrate was washed with water, the solvent removed from the organic layer by evaporation and the residue purified by chromatography on silica gel eluting with DCM, then with diethylether / DCM (1:4) and finally with EtOAc to give 3-chloropyrazine-2- carboxaldehyde oxime (5.21g, 37.9%) as a solid; NMR Spectrum 8.37 (s, IH), 8.50 (d, IH), 8.70 (d, IH), 12.25 (s, IH).
  • 6
  • [ 14508-49-7 ]
  • [ 68-12-2 ]
  • [ 121246-96-6 ]
YieldReaction ConditionsOperation in experiment
A flame dried and cooled 100 mL round bottom flask was charged with 2,2,6,6-tetramethylpiperidine (2.5 mL, 14.96 mmol) and anhydrous THF (25 mL) under a nitrogen atmosphere. The contents were cooled to -78 C. and n-butyllithium (2.5 M in hexane, 5.7 mL, 14.28 mmol) was added dropwise over a 5 minute period. The reaction mixture was stirred at -78 C. for 5 minutes, bought to 0 C. and stirred at 0 C. for 25 minutes. The reaction mixture was recooled to -78 C. and 2-chloropyrazine (0.78 g, 1 mL, 6.8 mmol) was added over a 3 minute period. After 30 minutes at -78 C., anhydrous DMF (0.99 mL, 13.6 mmol) was added over 3 minutes and the contents stirred at -78 C. for a further 30 minutes. The reaction mixture was bought to 0 C., stirred at 0 C. for 15 minutes, recooled to -78 C. and quenched by the addition of acetic acid (4 mL) in THF (10 mL). The reaction mixture was stirred at room temperature for 10 minutes and partitioned between ethyl acetate (60 mL) and brine (30 mL). The ethyl acetate layer is separated, dried over sodium sulfate, concentrated under reduced pressure and purified by silica gel flash chromatography using dichloromethane and ethyl acetate (9.5:0.5, 400 mL) to yield the title compound a (950 mg). 1H-NMR of the compound was consistent with the desired structure.
  • 7
  • [ 14508-49-7 ]
  • [ 107-31-3 ]
  • [ 121246-96-6 ]
YieldReaction ConditionsOperation in experiment
Preparation 1; 4-Methyi-3,4,5,6-tetrahydro-2H-[1,2'lbip(at)rrazinyl-3'-carbaldehyde; n-BuLi (56 mmol, 22.4 mL, 2.5 M in hexanes) was added to tetrahydrofuran (300 mL) cooled to-78 C followed by the addition of 2,2-6,6-tetramethylpiperidine (52 mmol, 8.71 mL). The solution was removed from the cooling bath and stirred for 30 minutes and then cooled back to -78C. 2-chloropyrazine (40 mmol, 3.65 mL) was added dropwise, and the solution turned a reddish-brown color. After stirring 30 minutes, methylformate (60 mmol, 3.7 mL) was added and the reaction mixture was stirred for 2.25 hrs at -78C. Acetic acid (8 mL) was added and the mixture was warmed to 0C, was washed 3 times with 1: 1 brine-water, dried over sodium sulfate, and then concentrated in vacuo. The residue was dissolved in 1,4- dioxane (250 mL) and 1-methylpiperazine (60 mmol, 6.6mL) and potassium carbonate solution (8.28g in 60 mL of water) were added and the mixture was heated at 100C for 1.5 hours. After cooling to room temperature, the mixture was filtered through a Celite pad which was then washed with chloroform. The filtrate was concentrated in vacuo and purified by silica gel chromatography (100: 1:1 chloroform-methanol-ammonium hydroxide) to yield 3.3 g (40% yield for two steps) of 4-methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyrazinyl-3'-carbaldehyde; 13C NMR (100 MHz, CDC13) d 191.7,154.3, 145.3,134.5, 133.2, 55.1, 48.7, 46.3; MS (AP/CI) 207.2 (M+H)+.
  • 8
  • [ 121246-96-6 ]
  • [ 1066-54-2 ]
  • C10H12N2OSi [ No CAS ]
  • 9
  • [ 121246-96-6 ]
  • [ 89283-32-9 ]
YieldReaction ConditionsOperation in experiment
With sodium tetrahydroborate; In methanol; at 20℃; for 1h; To a solution of <strong>[121246-96-6]3-chloropyrazine-2-carbaldehyde</strong> (700mg, 4.91 mmol) in methanol (10ml) was dropwise NaBH4 (223mg, 5.89mmol). The reaction mixture was stirred at room temperature for 1 hr, and the reaction was terminated with a saturated aqueous ammonium solution, followed by extraction with ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate, filtered, and concentrated in a vacuum.
  • 10
  • [ 121246-96-6 ]
  • [ 45660-95-5 ]
  • 11
  • [ 121246-96-6 ]
  • (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(3-chloropyrazin-2-yl)methyl]oxazolidin-2-one [ No CAS ]
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