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Product Details of [ 7431-45-0 ]

CAS No. :7431-45-0 MDL No. :MFCD04038761
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OXPDQFOKSZYEMJ-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :593578
Synonyms :

Calculated chemistry of [ 7431-45-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.47
TPSA : 25.78 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.87
Solubility : 0.211 mg/ml ; 0.00135 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.658 mg/ml ; 0.00421 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.16
Solubility : 0.0109 mg/ml ; 0.00007 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 7431-45-0 ]

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

Application In Synthesis of [ 7431-45-0 ]

* 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.

  • Upstream synthesis route of [ 7431-45-0 ]
  • Downstream synthetic route of [ 7431-45-0 ]

[ 7431-45-0 ] Synthesis Path-Upstream   1~56

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Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
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  • [ 14164-34-2 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
  • 3
  • [ 1722-12-9 ]
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YieldReaction ConditionsOperation in experiment
65% With sodium carbonate In ethanol; water; toluene at 100℃; for 20 h; 2-Phenylpyrimidine
To a dried flask was added the 2-chloropyrimidine (0.50 g, 4.37 mmol), phenyl-boronic acid (0.69 g, 5.68 mmol), Na2CO3 (0.92 g, 8.70 mmol), PdCl2 (38.7 mg, 0.22 mmol) and dppb (92.9 mg, 0.22 mmol).
The mixture was then purged under nitrogen for 10 minutes, followed by the addition of a degassed mixture of toluene (12 mL), water (6 mL), ethanol (2 mL).
The reaction mixture was allowed to stir at 100° C.
After 20 h, the mixture was filtered on a celite pad, then the volatiles were removed under reduced pressure.
Purification via silica gel column chromatography using a mixture of 10percent Et2O/DCM gave a white solid (65percent).
Spectral data is identical to previous reports.26
32 %Chromat. With [Ni(9,10-phenanthrenequinonethiosemicarbazone)2]; potassium carbonate In N,N-dimethyl acetamide at 90℃; for 7 h; General procedure: To a mixture of aryl halide (1 mmol), phenylboronic acid (1.5 mmol) and K2CO3 (1 mmol) in dimethylacetamide (4 mL) was added the catalyst (1 molpercent) as a dimethylacetamide solution (1 mL). The resultant mixture was then heated at 90C for 7 h. Then, the mixture was cooled, water was added and the product was extracted with ethylacetate. The organic layer was washed with brine, dried over Na2SO4, filtered, passed through celite, and analyzed by GC. GC yields were obtained based on corresponding aryl halide. The isolated yield was characterized by 1H NMR.
85 %Chromat. With [Pd2(μ-1,1′-bis(diphenylphosphino)ferrocene)(4-methoxy-N′-(mesitylidene)benzohydrazide)2]; tetrabutylammomium bromide; potassium carbonate In water; N,N-dimethyl-formamide at 90℃; for 12 h; An oven-dried round bottom flask (10 ml) was charged with 0.1ml dimethylformamide solution of complex IV (0.1 mol percent for aryl bromides and 0.2 mol percent for aryl chlorides), aryl boronic acid (1.2 mmol), aryl halide (1.0 mmol), K2CO3 (1.5 mmol), TBAB (1.0 mmol) and 2 ml water. The reaction mixture was then heated (to 70 °C for aryl bromides and 90 °C for aryl chlorides) with stirring under aerobic conditions for the required time. At the end of the reaction, the reaction mixture was cooled to room temperature and extracted with ethyl acetate (2×5 ml). The combined extract was washed with water (2×10 ml), dried over anhydrous sodium sulfate and then subjected to GC-MS analysis for identification and yield determination (from the areas under the peaks) of the products. In the case of reactions with 2-naphthylboronic acid, the combined extract was evaporated to dryness under reduced pressure and the residue was purified by column chromatography (silica gel, ethyl acetate/n-hexane) to afford the coupling products. The products were identified by 1H and 13C NMR and HR-MS analysis.
Reference: [1] European Journal of Organic Chemistry, 2010, # 23, p. 4376 - 4380
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[4] European Journal of Organic Chemistry, 2012, # 31, p. 6248 - 6259,12
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[6] Advanced Synthesis and Catalysis, 2013, vol. 355, # 11-12, p. 2274 - 2284
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[10] Advanced Synthesis and Catalysis, 2010, vol. 352, # 2-3, p. 329 - 335
[11] Angewandte Chemie - International Edition, 2015, vol. 54, # 46, p. 13659 - 13663[12] Angew. Chem., 2015, vol. 127, # 46, p. 13863 - 13867
[13] Organic Letters, 2018, vol. 20, # 17, p. 5268 - 5273
[14] Advanced Synthesis and Catalysis, 2010, vol. 352, # 18, p. 3255 - 3266
[15] Dalton Transactions, 2011, vol. 40, # 47, p. 12765 - 12770
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[17] Tetrahedron Letters, 1991, vol. 32, # 20, p. 2273 - 2276
[18] Tetrahedron, 1992, vol. 48, # 37, p. 8117 - 8126
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[20] Patent: US2008/132698, 2008, A1, . Location in patent: Page/Page column 19
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[27] Journal of Organic Chemistry, 2015, vol. 80, # 8, p. 4116 - 4122
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[30] Chemistry - A European Journal, 2017, vol. 23, # 14, p. 3285 - 3290
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[32] Organic and Biomolecular Chemistry, 2017, vol. 15, # 31, p. 6592 - 6603
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YieldReaction ConditionsOperation in experiment
91% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride In tetrahydrofuran at 80℃; for 4 h; Inert atmosphere To a solution of 2-chloropyrimidine (1.21 g, 10.0 mmol) and Pd(dppf)Cl2(408 mg, 0.5 mmol) in THF (50 mL), triphenylindium (4.0 mmol, ~0.3 M en THF) was added. Themixture was stirred at 80 °C for 4 h and the reaction quenched by addition of drops of MeOH. Thesolvent was evaporated and EtOAc (25 mL) was added. The organic phase was washed with HCl(5percent, 15 mL), satd. NH4Cl (15 mL) and brine (15 mL), dried, filtered, and concentrated. The crudewas purified by flash chromatography (20percent EtOAc/hexane) affording, after concentration and drying,12 (1.42 g, 9.09 mmol, 91percent) as a white solid. M.p. 36–38 °C (lit. [38], 36–38 °C). 1H NMR (CDCl3, 300 MHz) δ 6.95 (t, J = 4.9 Hz, 1 H), 7.42–7.49 (m, 3 H), 8.47–8.50 (m, 2 H), 8.66 (d, J = 4.9 Hz, 2 H) ppm;13C NMR (CDCl3, 75 MHz) δ 119.0 (CH), 128.2 (2 x CH), 128.6 (2 x CH), 130.8 (CH), 137.5 (C), 157.1(2 x CH), 164.5 (C) ppm; IR (ATR) 3087, 3066, 3039 cm-1; MS (EI) m/z (percent) 156 (M+, 92), 103 (100);HRMS (EI) m/z calcd for C10H8N2 156.0682, found 156.0683.
Reference: [1] Molecules, 2018, vol. 23, # 7,
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Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 12, p. 4440 - 4448
[2] Advanced Synthesis and Catalysis, 2007, vol. 349, # 3, p. 448 - 452
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YieldReaction ConditionsOperation in experiment
81% With sodium hydroxide In dimethyl sulfoxide at 60℃; for 5 h; General procedure: Preparation of compound 3a. Compound 2a (1.434 g, 4.001 mmol) was dissolved in DMSO (10 mL), and powdered sodium hydroxide (0.240 g, 6.000 mmol) was added. The mixture was warmed to around 60 C, and then stirred at 60 °C for 4 h. When the reaction was complete (monitored by TLC), the mixture was allowed to cool down to room temperature and then was diluted with water (80mL). The aqueous solution was then extracted twice with ethyl acetate (260 mL). The extracts were combined and dried with anhydrous MgSO4. Evaporation of the solvent gave a residue, which was purified by flash chromatography to furnish pure 2-(3-ethoxyphenyl)pyrimidine 3a (0.641 g, 3.201 mmol) in 80percent yield as colorless oil.
Reference: [1] Synthetic Communications, 2013, vol. 43, # 23, p. 3141 - 3152
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YieldReaction ConditionsOperation in experiment
79% With potassium phosphate In ethanol; water at 100℃; for 8 h; General procedure: A dried round bottomed flask equipped with a magnetic stirring bar was charged with 10mg Polymer anchored-Pd(II) D catalyst (PS-NPPZ-Pd) (0.0045mmol/Pd), 2-halopyridine (0.5mmol), phenylboronic acid (0.6mmol) and K3PO4 (1.0mmol) were added to a reaction vessel. The mixture was stirred in 4mL of H2O: EtOH (1:1) at 100°C for 8h and then cooled to room temperature. The catalyst was filtered and the filtrate was extracted with ethyl acetate (3×10mL). The combined organic layers were extracted with water, and dried over anhydrous Na2SO4. The organic layers were evaporated under reduced pressure and the resulting crude product was purified by column chromatography by using ethyl acetate/hexane (10:90) as eluent to give the corresponding coupled products. The products were characterized by 1H NMR, 13C NMR and HRMS analysis.
69% With C32H26NO2PPdS; potassium carbonate In ethanol; N,N-dimethyl acetamide; water at 100℃; for 12 h; General procedure: To the catalyst (1.0 molpercent) dissolved in 1 ml DMAc, aryl bromide (1.0 mmol), phenyl boronic acid (1.5 mmol) in 1 ml ethanol, K2CO3 (2.0 mmol) in 1 ml water and DMAc (5 ml) were all added. The mixture was heated at 100 °C for 12 h. Then, the mixture was cooled, water was added and the product was extracted with ethylacetate. The organic layer was washed with brine, dried over Na2SO4, filtered, passed through celite, and analyzed by GC. Yields were based on corresponding aryl bromides.
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YieldReaction ConditionsOperation in experiment
50 mg With ammonium peroxodisulfate; zinc trifluoromethanesulfonate; silver nitrate In dichloromethane; water at 20℃; for 4 h; General procedure: Ammonium persulfate (3 equiv, 342 mg), phenylboronic acid (1.5 equiv, 91 mg), silver nitrate (0.2 equiv, 17 mg), and zinc trifluoromethanesulfonate (0.2 equiv, 36 mg) were combined ina 10 mL round bottom flask. A heterocycle (1 equiv, 0.5 mmol) was then added to the same flask and solvated with water (0.4 mL) and CH2Cl2 (1.6 mL). The resulting mixture was sonicated for 10 sec and placed on a stir plate to stir vigorously at room temperature for 4 h. The reaction was quenched with 28percent ammonium hydroxide (2 mL), diluted with water (10 mL), and extracted with CH2Cl2 (3 x 10 mL). The organic layer was dried over sodium sulfate, filtered through cotton, and evaporated en vacuo. The products were purified by column chromatography (SiO2, 5-20percent EtOAc/hexanes). Products 3b, 3c, and 3d required further purification by crystallization as the trifluoromethanesulfonic acid salts and recrystallization from THF/hexanes.
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  • 51
  • [ 936-49-2 ]
  • [ 67-66-3 ]
  • [ 7431-45-0 ]
  • [ 670-96-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1431 - 1435
  • 52
  • [ 67-66-3 ]
  • [ 1722-12-9 ]
  • [ 7431-45-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
  • 53
  • [ 67-66-3 ]
  • [ 1722-12-9 ]
  • [ 7431-45-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
  • 54
  • [ 10199-67-4 ]
  • [ 67-66-3 ]
  • [ 1722-12-9 ]
  • [ 7431-45-0 ]
  • [ 244-76-8 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
  • 55
  • [ 1134-81-2 ]
  • [ 67-66-3 ]
  • [ 13036-57-2 ]
  • [ 4472-44-0 ]
  • [ 7431-45-0 ]
  • [ 14164-34-2 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
  • 56
  • [ 67-66-3 ]
  • [ 50877-40-2 ]
  • [ 7431-45-0 ]
  • [ 10199-67-4 ]
  • [ 244-76-8 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 24, p. 3581 - 3585
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