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[ CAS No. 42260-39-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 42260-39-9
Chemical Structure| 42260-39-9
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Product Details of [ 42260-39-9 ]

CAS No. :42260-39-9 MDL No. :MFCD04114163
Formula : C11H8ClN Boiling Point : -
Linear Structure Formula :- InChI Key :MROTUXXYBNRZSG-UHFFFAOYSA-N
M.W : 189.64 Pubchem ID :2762842
Synonyms :

Calculated chemistry of [ 42260-39-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.68
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 3.4
Log Po/w (MLOGP) : 2.68
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0301 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.077 mg/ml ; 0.000406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00131 mg/ml ; 0.00000692 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 42260-39-9 ]

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 [ 42260-39-9 ]

* 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 [ 42260-39-9 ]

[ 42260-39-9 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 42260-39-9 ]
  • [ 108-42-9 ]
  • (3-Chloro-phenyl)-(4-phenyl-pyridin-2-yl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In toluene; at 80℃; for 24h;Inert atmosphere; General procedure: 2-bromo-6-chloropyridine (21.2 g, 0.11 mol)Phenylboronic acid (12.2 g, 0.10 mol)Palladium tetrakis triphenylphosphine 0.5g,Add to 1000ML reaction flask, add toluene 400ML,Aqueous sodium carbonate solution (2N, 150 mL) was treated with nitrogen and the oil bath was reacted at 80 ° C for 24 hours.Post-treatment: cooling, static 30 minutes to remove the liquid, keep the organic layer, spin dry toluene, solid plus dichloromethane dissolved, column separation, PE: DCM = 1: 1 column, was A-1 (9.6g, Y = 51percent)
  • 3
  • [ 42260-39-9 ]
  • [ 54151-74-5 ]
YieldReaction ConditionsOperation in experiment
With trimethylsilyl bromide; In propiononitrile; at 150℃; for 0.166667h;Microwave; 1B. 4-Phenyl-pyridine-2-carbaldehyde: To a clear, colorless solution of lA (0.850 g, 4.5 mmol) in propionitrile (4.5 mmol) was added trimethylsilyl bromide (2.95 mL, 22.4 mmol). The resulting orange suspension was microwaved in a sealed tube at 150 °C for 10 min. The reaction was cooled to rt and poured into 1.0 N NaOH containing ice. The aqueous layer was extracted with diethyl ether (2x). The combined organic layers were washed with sat. NaHC03, brine, dried over Na2S04, filtered and concentrated to give 1.07 g of 2-bromo-4-phenyl pyridine as an off-white solid. MS 233.9 (M+H) + and 235.9 (M+2+H)+. [00337] To a cooled (-78 °C) clear, slightly yellow solution of 2-bromo-4- phenyl-pyridine (0.500 g, 2.14 mmol) in THF (8.6 mL) was added dropwise 2.5 M n-BuLi in hexane (0.86 mL, 2.14 mmol). The resulting red solution was stirred at-78 °C for 1h, then 1-formylpiperidine (0.48 mL, 4.28 mmol) was added dropwise. The reaction was allowed to warm to 0 °C over 1h and then stirred at 0 °C for 1h. The reaction was quenched with 1.0 N HCl. The reaction was extracted with ethyl acetate. The combined organic layers were washed with sat. NaHC03, brine, dried over Na2S04, filtered, and concentrated to give 0.555 gas a golden oil. Column chromatography (40 g silica gel; gradient elution; 0-40percent ethyl acetate/hexane) provided 1B (0.194 g, 49percent) as a yellow solid. 1H-NMR (400 MHz, CDCI3) No.: 10.16 (s, 1H), 8.84 (d, J = 5.3 Hz, 1H), 8.21 (d, J = 1.3 Hz, 1H), 7.75 (dd, J = 5.3, 1.8 Hz, 1H), 7.71-7.69 (m, 2H), 7.55-7.48 (m, 3H). MS 184.1 (M+H)+.
  • 4
  • [ 153034-86-7 ]
  • [ 98-80-6 ]
  • [ 42260-39-9 ]
YieldReaction ConditionsOperation in experiment
90% With potassium carbonate;dichloro[di-tert-butyl(chloro)phosphine]palladium(II) dimer; In methanol; for 3.00833h; Example 1; 4-Aminomethyl-cyclohexanecarboxylic acid [2-phenyl-1-(4-phenyl-pyridin-2-yl)- ethyl] -amide, bistrifluoroacetic acid salt; [00335] lA. 2-Chloro-4-phenylpyridine: A flask was charged with 2-chloro- 4-iodo pyridine (2.5g, 10.4 mmol), phenylboronic acid (1.33 g, 10.96 mmol) , K2C03 (4.54 g, 32.88 mmol), PXPd2 (0.186 g, 0.261 mmol), and methanol (34.8 mL). Argon was blown through flask for 30 sec. The dark brown suspension was stirred for 3 h and then filtered, washing with methanol. The filtrate was concentrated to give 2.15 g as a brown solid. Column chromatography (120g silica gel column; gradient elution; 0-35% ethyl acetate/hexane) afforded lA (1.79 g, 90%) as a yellow solid. iH-NMR (400 MHz, CDCI3) 8: 8.43 (d, J = 5.3 Hz, 1H), 7.61 (dd, J = 8.2, 1.5 Hz, 2H), 7.54 (d, J = 2.2 Hz, 1H), 7.52-7.47 (m, 3H), 7.43 (dd, J = 5.1, 1.5 Hz, 1H). 13C-NMR (125 MHz, CDC13) No.: 152.2, 151.5, 149.9, 136.8, 129.6,129.2, 127.0, 122.0,120.4. MS 190.0 (M+H) + and 192.0 (M+2+H)+.
84% With potassium carbonate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In tetrahydrofuran; water; for 2h;Inert atmosphere; Reflux; To a mixture of 1 (57.36 g, 0.24 mol) in THF/H2O (400 mL/100 mL) were added phenylboric acid (24.2 g, 0.2 mol) and K2CO3 (82.8 g, 0.6 mol). PdCl2(dppf) (2 g) was then added after being charged with N2 three times. The resulting mixture was refluxed for 2 hrs, cooled, and partitioned between a.q. NH4C1 and EtOAc. The aqueous layer was washed with EtOAc. The combined organic layers were washed with water, brine and dried over Na2 S O4. The solvent was removed in vacuo and the residue was purified by silica gel column (PE:EA=10: 1) to afford 32 g of 2 (yield 84%).
82% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water;Inert atmosphere; Reflux; A mixture of 2-chloro-4-iodopyridine (20.0 g, 82 mmol), phenylboronicacid (10.2 g, 82 mmol), Pd(Ph3P)4 (2.84 g 2.46 mmol), sodium carbonate (26.0 g, 246 mmol), DME (600 mL) andwater (150 mL) was degassed with nitrogen and then refluxed overnight. The reaction was concentrated and the extractedwith ethyl acetate. The ethyl acetate layer was dried on Na2SO4 and then vacuum distilled to give 2-chloro-4-phenylpyridine(2.79 g, 12.7 mmol, 82 % yield).
51% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In water; toluene; for 12h;Inert atmosphere; Reflux; To a 1 L three-necked flask were added 2-chloro-4-iodopyridine (50 g, 208.8 mmol), phenyl boronic acid (28 g, 229.7 mmol), Pd(PPh3)4 (12 g, 10.4 mmol), potassium carbonate (86 g, 626 mmol), toluene (500 mL) and water (200 mL), and then the resulting reaction mixture was heated to reflux for 12 h under N2 protection. Then the reaction solution was cooled to room temperature, separated, the organic phase was collected, the water phase was extracted with EA for several times, and the organic phase was combined, dried with MgSO4 and evaporated to dryness, purified via silica gel column chromatography, eluting with EA:PE=1:50 (v:v), to afford intermediate 1 (20 g, 51% yield) as a white solid.

  • 5
  • [ 42260-39-9 ]
  • [ 82278-36-2 ]
  • 2-{4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; at 300 - 350℃; for 0.05h; Step c: Preparation of 2-{4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine In a test tube, 0.38 g (2.0 mmol) of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>, 0.6 g (2.0 mmol) of 4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butylamine and a spatula tipful of 4-dimethylaminopyridine are heated to approximately 300-350° C. for 3 minutes. The mixture is diluted with ethyl acetate and chromatographed on silica gel (eluent: dichloromethane/ethanol 90/10). After concentration of the elution fractions, the product crystallises. After comminution in diethyl oxide, filtration and drying, 80 mg of 2-{4-[4-(3-trifluoromethylphenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine are obtained in the form of a white solid. Melting point: 120° C. (tube) 1H NMR (CDCl3): 8.1 (doublet, 1H); 7.65 to 7.55 (unresolved peaks, 2H); 7.5 to 7.25 (unresolved peaks, 4H); 7.2 to 7.0 (unresolved peaks, 3H); 6.8 (doublet, 1H); 6.55 (singlet, 1H); 4.8 (wide triplet, 1H); 3.35 (multiplet, 2H); 3.35 to 3.15 (unresolved peaks, 4H); 2.7 to 2.55 (unresolved peaks, 4H); 2.45 (triplet, 2H); 1.85 to 1.65 (unresolved peaks, 4H)
  • 6
  • [ 42260-39-9 ]
  • [ 883874-73-5 ]
YieldReaction ConditionsOperation in experiment
51% With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 5 - 20℃; Step a: Preparation of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>-1-oxide 10.73 g (62.2 mmol) of meta-chloroperbenzoic acid are added in portions to a solution of 3.3 g (17.4 mmol) of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong> in 35 mL of dichloromethane cooled to 5° C. The suspension is stirred overnight at ambient temperature. The reaction medium is diluted with 150 mL of ethyl acetate and washed successively with water, with a saturated aqueous sodium metabisulfite solution, with a saturated aqueous sodium carbonate solution and with water. The organic phase is then dried over magnesium sulfate, filtered and concentrated. The solid residue is stirred with an acetonitrile/diisopropyl oxide mixture, filtered and dried under a vacuum. Yield: 51percent Melting point: 152° C. 1H NMR (CDCl3): 8.4 (doublet, 1H, J=6.7 Hz); 7.7 (d, 1H, J=2.5 Hz); 7.65 to 7.35 (unresolved peaks, 6H).
  • 7
  • [ 42260-39-9 ]
  • [ 189061-44-7 ]
  • 2-{4-[4-(2,3-fluorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
4% With dmap; for 0.0666667h;Microwave irradiation; Step c: Preparation of 2-{4-[4-(2,3-fluorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine In a test tube, 0.19 g (2.0 mmol) of <strong>[42260-39-9]2-chloro-4-phenylpyridine</strong>, 0.3 g (1.0 mmol) of 4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butylamine and a spatula tipful of 4-dimethylaminopyridine are heated for 4 minutes in a microwave oven. The mixture is diluted with ethyl acetate and chromatographed on silica gel (eluent: ethyl acetate/ethanol). After concentration of the elution fractions, 20 mg (4percent) of 2-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine are obtained in the form of a yellowish viscous oil. 1H NMR (CDCl3): 8.15 (doublet, 1H); 7.65 to 7.5 (unresolved peaks, 2H); 7.5 to 7.35 (unresolved peaks, 3H); 7.2 to 7.05 (unresolved peaks, 2H); 6.9 (multiplet, 1H); 6.75 (multiplet, 1H); 6.55 (singlet, 1H); 4.9 (wide singlet, 1H); 3.4 (triplet, 2H); 3.2 to 3.0 (unresolved peaks, 4H); 2.8 to 2.5 (unresolved peaks, 4H); 2.5 (triplet, 2H); 1.8 to 1.6 (unresolved peaks, 4H)
  • 8
  • [ 42260-39-9 ]
  • [ 1029719-05-8 ]
  • [ 1029719-20-7 ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); DavePhos; In 1,4-dioxane; at 100℃; for 3h; N-[(S)-2-(4-Amino-phenyl)-1 -{(R)-3-[1 -(3-isopropyl-phenyl)-cyclopropyl]-2-oxo-oxazolidin-5- yl}-ethyl]-acetamide (100 mg, 0.237 mmol), <strong>[42260-39-9]2-chloro-4-phenyl-pyridine</strong> (63 mg, 0.33 mmol), Pd2(dba)3 (1 1 mg, 0.012 mmol), 2-dicyclohexylphosphino-2'-(N,N-dimethylamino)-biphenyl (9.3 mg, 0.24 mmol) and sodium tert-butoxide (35 mg, 0.36 mmol) are dissolved in dry dioxane (2.0 ml). The reaction mixture is heated to 100 °C for 3 h, then cooled to RT and filtered over a bed of Celite. The filter cake is washed with EtOAc, and the combined filtrates are washed with brine, dried over Na2SO4, filtered and concentrated. The residue is purified on silica to give the title compound [HPLC Rt8 = 4.08 min; ESIMS [M-H]+ = 575].
  • 9
  • [ 67-56-1 ]
  • [ 42260-39-9 ]
  • [ 201230-82-2 ]
  • [ 18714-17-5 ]
YieldReaction ConditionsOperation in experiment
71% With triethylamine;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; at 70℃; under 30003.0 Torr; To a solution of 2 (2 g, 0.01 mol) in MeOH (100 mL) were added TEA (5.33 g, 0.05 mol) andPdCl2(dppf) (0.5 g). The reaction mixture was stirred overnight at 70 °C under 4 MPa CO. The suspension was filtered through a pad of celite and washed with MeOH. The combined filtrates were concentrated in vacuo. Purification on silica gel (PE: E A=I 0: 1) afforded 1.5 g of 3 (yield71percent).
  • 10
  • [ 42260-39-9 ]
  • [ 1187055-81-7 ]
  • [ 1241504-96-0 ]
YieldReaction ConditionsOperation in experiment
With potassium phosphate;(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In 1,4-dioxane; at 80℃; To a solution 3 (prepared above) in 800 ml of dioxane were added K3PO4 (118 g, 0.561 mol), 2 chloro-4-phenylpyridine (35.5 g, 0.187 mol), and Pd(dppf)Cl2 (6 g, 5.6 mmol). The suspension was stirred at 80 0C overnight, filtered, and concentrated in vacuo. Purification on silica gel afforded 4 as a yellow solid (30 g, 64percent).
  • 11
  • [ 883874-56-4 ]
  • [ 42260-39-9 ]
  • 2-{4-[4-(2-fluorophenyl)piperazin-1-yl]butyl}amino-4-phenylpyridine [ No CAS ]
  • 12
  • [ 42260-39-9 ]
  • [ 189061-44-7 ]
  • [ 883874-61-1 ]
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