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Chemistry
Heterocyclic Building Blocks
Pyridines
methylpicolinonitrile
5-Hydroxy-4-methylpicolinonitrile
Chemistry
Heterocyclic Building Blocks
Organic Building Blocks
Pyridines
Alcohols Nitriles
methylpicolinonitrile
4-methylpyridine

[ CAS No. 1256792-51-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1256792-51-4
Chemical Structure| 1256792-51-4
Chemical Structure| 1256792-51-4
Structure of 1256792-51-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1256792-51-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 1256792-51-4 ]

Product Details of [ 1256792-51-4 ]

CAS No. :1256792-51-4 MDL No. :MFCD18255426
Formula : C7H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XGFLGLPWVNDWNZ-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :126812814
Synonyms :

Calculated chemistry of [ 1256792-51-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.94
TPSA : 56.91 Ų

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.17
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 2.75 mg/ml ; 0.0205 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 2.73 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.89
Solubility : 1.73 mg/ml ; 0.0129 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 1256792-51-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1256792-51-4 ]

* 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 [ 1256792-51-4 ]

[ 1256792-51-4 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 1801841-40-6 ]
  • [ 1256792-51-4 ]
  • [ 1801841-41-7 ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide In N,N-dimethyl-formamide at 20℃; for 0.16h; 1.3.2 1.3.2. Step ii: 5-{7-[l3is-(4-methoxy-benzyl)-amino] -3-methyl-3H-benzoimidazol-5-yloxy}-4- methyl-pyridine-2-carbonitrile H202 30% wt. in H20 (20 mE) was added to a solution ofN,N-bis(4-methoxybenzyl)- 1 -methyl-6-(4,4,5,5-tetram-ethyl-i ,3,2-dioxaborolan-2-yl)- 1H-benzo[d]imidazol-4-amine (58.5 mmol) in DMF (600 mE) and the mixture wasstirred for approximately 16 h at room temperature. Thereaction was quenched with 5% aqueous Na2503. Themixture was extracted with EtOAc. The organic layer waswashed (H20), dried (Na2504) and concentrated to affordthe desired product.
Reference： [1]Current Patent Assignee: GALAPAGOS NV - US9440929, 2016, B2 Location in patent: Page/Page column 53; 54
  • 2
  • [ 1256792-51-4 ]
  • [ 2308520-86-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 2,2,6,6-tetramethylheptanedione; copper(l) iodide; caesium carbonate / N,N-dimethyl-formamide / 85 °C 2: caesium carbonate; bis(η3-allyl-μ-chloropalladium(II)); N-[2-(di(1-adamantyl)phosphino)phenyl]morpholine / 1,4-dioxane / 110 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1
  • 3
  • [ 1256792-51-4 ]
  • [ 2308520-97-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 2,2,6,6-tetramethylheptanedione; copper(l) iodide; caesium carbonate / N,N-dimethyl-formamide / 85 °C 2.1: Benzophenone imine; caesium carbonate; bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 24 h / 110 °C / Inert atmosphere 3.1: potassium phosphate / 5,5-dimethyl-1,3-cyclohexadiene / 2.5 h / 20 - 135 °C 3.2: 4.5 h / Reflux
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1
  • 4
  • [ 1256792-51-4 ]
  • [ 2308522-62-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 2,2,6,6-tetramethylheptanedione; copper(l) iodide; caesium carbonate / N,N-dimethyl-formamide / 85 °C 2: Benzophenone imine; caesium carbonate; bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 24 h / 110 °C / Inert atmosphere 3: caesium carbonate; palladium [2'-(amino-κN)[1,1'-biphenyl]-2-yl-κC][[5-(diphenylphosphino)-9,9-dimethyl-9H-xanthen-4-yl]diphenylphosphine-κP](methanesulfonato-κO) / 1,4-dioxane / 80 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1
  • 5
  • [ 1256792-51-4 ]
  • [ 2308524-68-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 2,2,6,6-tetramethylheptanedione; copper(l) iodide; caesium carbonate / N,N-dimethyl-formamide / 85 °C 2: Benzophenone imine; caesium carbonate; bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 24 h / 110 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1
  • 6
  • [ 1256792-51-4 ]
  • [ 2308525-77-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 2,2,6,6-tetramethylheptanedione; copper(l) iodide; caesium carbonate / N,N-dimethyl-formamide / 85 °C 2: caesium carbonate; bis(η3-allyl-μ-chloropalladium(II)); N-[2-(di(1-adamantyl)phosphino)phenyl]morpholine / 1,4-dioxane / 110 °C / Inert atmosphere
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1
  • 7
  • [ 1256792-51-4 ]
  • [ 2308524-64-1 ]
  • [ 2308524-66-3 ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; 2,2,6,6-tetramethylheptanedione; caesium carbonate In N,N-dimethyl-formamide at 85℃; Intermediate 2: 5-(7-Chloro-3-methyl-3H-imidazoj4,5-bjpyridin-5-yloxy)-4-methyl-pyridine-2- carbonitrile Intermediate 1 (68.51 g, 233.83 mmol, 1.0 eq), Intermediate 21(47.00 g, 350.75 mmol, 1.5 eq), Cul (8.89 g, 46.77 mmol, 0.2 eq), TMHD (97.45 mL, 467.66 mmol, 2 eq) and Cs2CO3 (152 g, 467.66 mmol, 2 eq) were mixed together under air, DMF (234 mL) was added and the mixture was stirred at 85°C for 2 nights. If full conversion was not reached, additional Cul (0.1 eq) and TMHD (1 eq) were added after which the mixture was stirred further at 85°C for another night. Next, the mixture was cooled to 0°C. The resulting thick paste was then filtered and the cake was washed with ice cooled DMF (2 x 20 mL). It was then washed with ice cooled MTBE (3x150 mL). After drying the cake, it was suspended in 500 mL of 10% aqueous TMEDA solution. It was stirred for 2h, filtered and the cake was washed with H20 to afford the desired product. LCMS: mlz = 300 [M+H].
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1 Location in patent: Paragraph 0259
  • 8
  • [ 1256792-51-4 ]
  • [ 2308525-27-9 ]
  • [ 2308525-34-8 ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; 2,2,6,6-tetramethylheptanedione; caesium carbonate In N,N-dimethyl-formamide at 85℃; for 72h; Intermediate 89: 5-[7-chloro-3-(trideuteriomethyl)imidazo[4, 5-b]pyridin-5-yl]oxy-4-methyl-pyridine-2- carbonitrile Intermediate 85 (2.1 g, 7.1 mmol, 1.0 eq), Intermediate 21(1.43 g, 10.6 mmol, 1.5 eq), Cul (270 mg, 1.42 mmol, 0.2 eq), TMHD (3.0 mL, 14.2 mmol, 2 eq) and Cs2CO3 (4.61 g, 14.2 mmol, 2 eq) were mixed together under air, DMF (12 mL) was added and the mixture was stirred at 85°C for 72h. Next, the mixture was cooled to 0°C. The resulting thick paste was then filtered and the cake was washed with ice cooled DMF. It was then washed with ice cooled MTBE. After drying the cake, it was suspended in 25 mL of 10% aqueous TMEDA solution. It was stirred for 2h, filtered and the cake was washed with water to afford the desired product. LCMS: mlz = 303 [M+H].
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1 Location in patent: Paragraph 0309
  • 9
  • [ 1256792-51-4 ]
  • [ 2308524-71-0 ]
  • [ 2308524-73-2 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate In acetonitrile for 48h; Reflux; 3 Step 3: tert-butyl N-[6-chloro-2-(methylamino)-3-nitro-4-pyridyl]carbamate (788 g, 2.6 mol, 1.0 eq), was added to acetonitrile (5.5L) at room temperature. To the mixture were added, under stirring at room temperature, 5-hydroxy-4-methyl-pyridine-2-carbonitrile (384 g, 2.86 mol 1.1 eq) and Na2CO3 (414 g, 3.9 mol, 1.5 eq). The reaction mixture was heated at reflux for 48 hours. The reaction mixture was cooled down to room temperature and the insoluble were filtrered and washed with acetonitrile (2L). The combined organic layers were evaporated. The crude was washed with water (5L), collected and dried to afford the desired product. LCMS: mlz = 401.1 [M+H] ; mlz = 399.2 [M-H]. ‘H NMR (400 MHz, DMSO-d6) 3 10.70 (s, 1H), 9.05 (q, 1H), 8.62 (s, 1H), 8.13 (s, 1H), 7.23 (s, 1H), 2.59 (d, 3H), 2.24 (s, 3H), 1.50 (s, 9H).
Reference： [1]Current Patent Assignee: GALAPAGOS NV - WO2019/76716, 2019, A1 Location in patent: Paragraph 0261; 0263
  • 10
  • [ 886364-86-9 ]
  • 5-hydroxy-4-methylpyridine-2-carbonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
A mixture of <strong>[886364-86-9]5-bromo-2-cyano-4-methylpyridine</strong> (CAS [886364-86-9], 26.8 g mg, 136 mmol, 1 eq), 4,4,4?,4?,5,5,5?,5?-octamethyl-2,2?-bi(1,3,2-dioxaborolane) (CAS [73183-34-3], 48.4 g, 190 mmol, 1.4 eq), Pd(dppf)CL2.CH2CL2 (5.55 g, 6.80 mmol, 0.05 eq), potassium acetate (40 g, 408 mmol, 3 eq) were stirred under N2 in 1,4-dioxane (500 mL) for 2 hours at 110C. Then, the reaction mixture was cooled to 0C prior to the addition dropwise of hydrogen peroxide (30% water solution, 83 mL, 816 mmol, 6.0 eq). After 2 hours, the reaction mixture was diluted with DCM and washed with water. The aqueous phase was acidified to pH 4-5 and extracted 3 times with DCM. Combined organic extracts dried and evaporated in vacuo. The resulting crude was purified by column chromatography (PE/EtOAc gradient elution 30% till 50% EtOAc). Obtained material was triturated with pentane and diethylether to afford the desired product.
Reference： [1]Patent: WO2019/76716,2019,A1 .Location in patent: Paragraph 0283

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methylpicolinonitrile
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