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[ CAS No. 39856-50-3 ] {[proInfo.proName]}

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Chemical Structure| 39856-50-3
Chemical Structure| 39856-50-3
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Quality Control of [ 39856-50-3 ]

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Product Details of [ 39856-50-3 ]

CAS No. :39856-50-3 MDL No. :MFCD00160411
Formula : C5H3BrN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ATXXLNCPVSUCNK-UHFFFAOYSA-N
M.W : 202.99 Pubchem ID :817620
Synonyms :

Calculated chemistry of [ 39856-50-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 40.76
TPSA : 58.71 ?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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.75
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.567 mg/ml ; 0.00279 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.561 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 1.11 mg/ml ; 0.00546 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 39856-50-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39856-50-3 ]

* 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 [ 39856-50-3 ]

[ 39856-50-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 39856-50-3 ]
  • [ 55186-89-5 ]
  • C17H18N4O3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate; copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 100℃; for 12.0h; To a solution of 24.6 mmol of 9 and 27.3 mmol of 7 in 50 mL of 1,4-dioxane was added 4.92 mmol of copper (I) iodide followed by the addition of 49.2 mmol of K3P04 and 4.92 mmol of trans-cyclohexanediamine, then the resulting mixture was stirred at 100C for 12 h. The reaction mixture was cooled to room temperature and concentrated in vacuo. The residue was diluted with CHC13, poured into water, and insoluble material was removed by celite filtration. The filtrate was extracted with CHC13, dried over MgS04 and concentrated in vacuo. The crude product was purified by column chromatography to give 7.87 mmol of nitro derivative. [0202] A solution of 7.66 mmol of nitro derivative and 0.5 g of Pd/C (10%) in 150 mL of methanol was stirred overnight under H2 (1 atm). After filtering through celite, the solution was concentrated under reduced pressure to give 4.75 mmol of 8.
With potassium phosphate;copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 100℃; for 12.0h; To a solution of 24.6 mmol of 9 and 27.3 mmol of 7 in 50 mL of 1,4-dioxane was added 4.92 mmol of copper (I) iodide followed by the addition of 49.2 mmol ofK3P04 and 4.92 mmol of trans-cyclohexanediamine, then the resulting mixture was stirred at 100C for 12 h. The reaction mixture was cooled to room temperature and concentrated in vacuo. The residue was diluted with CHC13, poured into water, and insoluble material was removed by celite filtration. The filtrate was extracted with CHCl3, dried over MgS04 and concentrated in vacuo. The crude product was purified by column chromatography to give 7.87 mmol of nitro derivative. [0233] A solution of 7.66 mmol of nitro derivative and 0.5 g of Pd/C (10%) in 150 mL of methanol was stirred overnight under H2 (1 atm). After filtering through celite, the solution was concentrated under reduced pressure to give 4.75 mmol of 8. 1H NMR (400 MHz, DMSO-d6) 8 7.70 (d, J = 2.4 Hz, 1H), 7.17 (dd, J1 = 8.8 Hz, J2 = 2.4 Hz, 1H), 7.30-7.36 (m, 5H), 6.40 (d, J = 8.8 Hz, 1H), 5.90 (br s, 2H), 3.66-3.72 (m, 2H), 3.59 (br s, 2H), 2.59-2.71 (m, 6H); MS m/z: 327 (M+I).
With potassium phosphate; copper(l) iodide; trans-1,2-cyclohexanediamine; In 1,4-dioxane; at 100℃; for 12.0h; Example 6 Preparation of 8 6.1 Ullmann Cross-Coupling To a solution of 24.6 mmol of 9 and 27.3 mmol of 7 in 50 mL of 1,4-dioxane was added 4.92 mmol of copper (I) iodide followed by the addition of 49.2 mmol of K3PO4 and 4.92 mmol of trans-cyclohexanediamine, then the resulting mixture was stirred at 100 C. for 12 h. The reaction mixture was cooled to room temperature and concentrated in vacuo. The residue was diluted with CHCl3, poured into water, and insoluble material was removed by celite filtration. The filtrate was extracted with CHCl3, dried over MgSO4 and concentrated in vacuo. The crude product was purified by column chromatography to give 7.87 mmol of nitro derivative. A solution of 7.66 mmol of nitro derivative and 0.5 g of Pd/C (10%) in 150 mL of methanol was stirred overnight under H2 (1 atm). After filtering through celite, the solution was concentrated under reduced pressure to give 4.75 mmol of 8.
  • 2
  • [ 39856-50-3 ]
  • [ 345893-26-7 ]
  • [ 1092394-12-1 ]
YieldReaction ConditionsOperation in experiment
44% With caesium carbonate; In N,N-dimethyl-formamide; at 50℃; for 15h; A mixture of 3 (7.76g, 55.8mmol), 5-bromo-2-nitropyridine (10.3g, 50.7mmol), cesium carbonate (24.8g, 76.1mmol), and DMF (150mL) was stirred at 50C for 15h. The mixture was diluted with water and extracted with AcOEt. The extract was washed with water and brine, dried over anhydrous magnesium sulfate, and concentrated under reduced pressure. The residue was purified by basic silica gel column chromatography (AcOEt/hexane) to give 4 (4.37g, 33%) as a yellow solid: 1H NMR (DMSO-d6) delta 7.73-7.85 (3H, m), 8.10 (1H, t, J=2.1Hz), 8.15-8.19 (1H, m), 8.38 (1H, dd, J=9.0, 0.6Hz), 8.52-8.54 (1H, m).
44% With caesium carbonate; In N,N-dimethyl-formamide; at 20℃; for 15h; Reference Example 33; tert-butyl {4-methyl-3- [ (6-nitropyridin-3-yl) oxy] phenyl} carbamate; A mixture of tert-butyl (3-hydroxy-4-methylphenyl) carbamate (3.14 g, 14.1 mmol), 5-bromo-2-nitropyridine (2.38 g, 11.7 mmol), <n="184"/>cesium carbonate (5.72 g, 17.6 mmol) and N,N-dimethylformamide (25 mL) was stirred at room temperature for 15 hr. The reaction mixture was diluted with water and extracted with ethyl acetate. The organic layer was washed with water and saturated brine, dried over anhydrous magnesium sulfate and filtrated. The filtrate was concentrated under reduced pressure, and the residue was purified by column chromatography (NH silica gel, hexane/ethyl acetate=80/20-?0/100) to give the title compound (1.86 g, 44%) as a colorless oil. 1H-NMR (DMSOd6, 300 MHz) delta 1.45 (9H, s) , 2.06 (3H, s) , 7.24 - 7.34 (3H, m) , 7.45 (IH, dd, J = 9.2, 2.9 Hz), 8.32 (IH, d, J = 9.2 Hz), 8.38 (IH, d, J = 2.9 Hz), 9.50 (IH, s) .
  • 3
  • [ 39856-50-3 ]
  • [ 454482-11-2 ]
  • [ 1346673-24-2 ]
YieldReaction ConditionsOperation in experiment
26% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 85℃; for 12h; Add to the reaction flask5-bromo-2-nitropyridine (20.3 g, 0.1 mol)1-methyl-4- (4,4,5,5-tetramethyl-1,3,2-dioxaboride-2-yl) -1,2,3,6-tetrahydropyridine (22.3 g , 0.1 mol), cesium carbonate (65 g, 0.2 mol), Pd (dppf) Cl2 (7.33 g,0.01 mol) and dioxane / water (250 mL / 30 mL).The mixture was heated and stirred at 85 ° C for 12 hours, cooled to room temperature, concentrated under reduced pressure,The resulting residue was purified by column chromatography (petroleum ether / ethyl acetate = 1: 1)To give the title compound (5.7 g, white solid) in 26percent yield.
26% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 85℃; for 12h;Inert atmosphere; Cesium carbonate ([Cs2CO3] 66.00g, 0.2mol) and Pd(dppf)Cl2 (7.33g, 0.01mol) were added to a solution of 82 5-bromo-2-nitropyridine (20.30g, 0.1mol) and 110 <strong>[454482-11-2]1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine</strong> (22.30g, 0.1mol) in 111 dioxane/112 H2O (250 mL/30mL). The mixture was allowed to stir at 85°C for 12h under nitrogen (N2). Then the solution was cooled to RT, concentrated under a vacuum, and purified by silica gel column chromatography (from 102 PE/86 EA=1:1 to 103 DCM/87 MeOH=20:1) to obtain 113 1?-methyl-6-nitro-1?,2?,3?,6?-tetrahydro-3,4?-bipyridine (5.70g; yield, 26percent) as a white solid. Next, Pd/C (0.10g) was added to the solution of 1?-methyl-6-nitro-1?,2?,3?,6?-tetrahydro-3,4?-bipyridine (657.0mg, 3.0mmol) in EA/MeOH (10 mL/10mL). The mixture was degassed by flushing with H2, stirred at RT under a H2 atmosphere for 2h, and then filtered and concentrated under a vacuum to obtain INT-4 (550.0mg; yield, 96percent) as a white solid. ESI-MS: m/z 192.2 [M+H]+.
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 100℃; for 10h; To a round-bottomed flask equipped with a stirring bar, l-methyl-4-(4,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)-l,2,3,6-tetrahydropyridine (1.50 g, 6.72 mmol), 5- bromo-2-nitropyridine (1.64 g, 8.07 mmol), Pd(PPh3)4 (388 mg, 0.336 mmol), Na2C03 aqueous solution (1.0 N, 20.2 mL, 20.2 mmol), dioxane (60.6 mL) were added. The reaction mixture was heated at 100 °C for 10 hrs. CH2CI2 (200 mL) was added to the resulting mixture was washed with water (30 mL X 3). CH2CI2 (200 mL) was added and the resulting mixture was washed with water (30 mL X 3), brine (30 mL X 1), dried over MgS04, filtered, and removed solvent in vacuo. Silica gel column chromatography (MeOH: DCM = 5: 95) gave 5- (l-methyl-l,2,3,6-tetrahydropyridin-4-yl)-2-nitropyridine (130a) as a yellow solid.
5.7 g With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; caesium carbonate; In 1,4-dioxane; water; at 85℃; for 12h;Inert atmosphere; A reaction flask was charged with 5-bromo-2-nitropyridine (20.3 g, 0.1 mol), <strong>[454482-11-2]1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine</strong> (22.3 g, 0.1 mol), dioxane/water (250 mL/30 mL), cesium carbonate (66 g, 0.2 mol) and Pd(dppf)Cl2 (7.33 g, 0.01 mol). The mixture was stirred to react at 85°C under the protection of nitrogen gas for 12 h. The reaction product was cooled to room temperature, concentrated and separated by column chromatography (PE/EA = 1:1 to DCM/MeOH = 20:1) to give the titled product (5.7 g, white solid). MS (ESI): mass calcd. for C11H13N3O2 219.1, m/z found 220.1 [M+H]+.

  • 4
  • [ 109-11-5 ]
  • [ 39856-50-3 ]
  • C9H9N3O4 [ No CAS ]
YieldReaction ConditionsOperation in experiment
83.37% With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 120℃; for 2h;Inert atmosphere; Synthesis of compound 194.1. To a solution of 78.4 (0.6g, 2.955mmol, 1.Oeq) in 1,4-dioxane (5ml) was added <strong>[109-11-5]morpholin-3-one</strong> (0.298g, 2.955mmol, l .Oeq) and CS2CO3 (1.921g, 5.911mmol, 2. Oeq). Mixture was degassed for 10 min. under argon atmosphere, then Pd2(dba)3 (0.270g, 0.295mmol, 0.1 eq) and xantphos (0.34 lg, 0.591mmol, 0.2eq) were added, and again degassed for 5 min. The reaction was stirred at 120 C in for 2h. After completion of the reaction, mixture was poured into water and product was extracted with EtOAc. Organic layers were combined and dried over Na2S04 and concentrated under reduced pressure to obtain crude which was purified by column chromatography to yield 194.1 (0.550g, 83.37%). MS (ES): m/z 223.19 [M+H]+.
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