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[ CAS No. 4105-21-9 ] {[proInfo.proName]}

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Chemical Structure| 4105-21-9
Chemical Structure| 4105-21-9
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Quality Control of [ 4105-21-9 ]

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Product Details of [ 4105-21-9 ]

CAS No. :4105-21-9 MDL No. :MFCD00219254
Formula : C13H10N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KDHWCFCNNGUJCP-UHFFFAOYSA-N
M.W : 194.23 Pubchem ID :201136
Synonyms :

Calculated chemistry of [ 4105-21-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.63
TPSA : 17.3 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 2.9
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0553 mg/ml ; 0.000285 mol/l
Class : Soluble
Log S (Ali) : -2.92
Solubility : 0.231 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.61
Solubility : 0.00481 mg/ml ; 0.0000248 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 4105-21-9 ]

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

Application In Synthesis of [ 4105-21-9 ]

* 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 [ 4105-21-9 ]

[ 4105-21-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 3032-81-3 ]
  • [ 4105-21-9 ]
  • [ 1416319-55-5 ]
YieldReaction ConditionsOperation in experiment
68% With tricyclohexylphosphine tetrafluoroborate; palladium diacetate; potassium carbonate; trimethylpyruvic acid; In N,N-dimethyl acetamide; at 100℃; for 12h;Inert atmosphere; Compound was obtained following the representative procedure, using 2-phenylimidazo[1,2-a]pyridine 2 (300 mg, 1.5 mmol, 1 equiv), <strong>[3032-81-3]1,3-dichloro-5-iodobenzene</strong> (410 mg, 1.5 mmol, 1 equiv) and heating for 12 h. The crude product was purified by silica gel chromatography using dichloromethane as eluent and trituration with methanol afforded 3-(3,5-dichlorophenyl)-2-phenylimidazo[1,2-a]pyridine 19 as a white powder (347 mg, 68percent yield). Rf = 0.60 (petroleum ether/EtOAc: 7/3); Mp = 210-211 °C. 1H NMR (400 MHz, DMSO-d6): delta 8.19 (d, 1H, 3J = 6.8 Hz, H5), 7.84 (t, 1H, 4J = 1.6 Hz, He), 7.73 (d, 1H, 3J = 9.2 Hz, H8), 7.65 (d, 2H, 4J = 1.6 Hz, Hd), 7.61 (d, 2H, 3J = 7.2 Hz, Ha), 7.42-7.32 (m, 4H, H7, Hb and Hc), 6.98 (dd, 1H, 3J = 3J' = 6.8 Hz, H6). 13C NMR (100 MHz, DMSO-d6): delta 144.55 (C), 142.40 (C), 135.27 (2C-Cl), 133.86 (C), 133.16 (C), 129.61 (2Cd), 128.87 (Ce), 128.64 (2Cb), 127.96 (Cc), 127.85 (2Ca), 125.96 (C7), 124.43 (C5), 118.18 (C), 117.05 (C8), 113.16 (C6). IR (KBr) cm-1: 3036 (nuC-Har), 1590, 1560 (nuC=C and nuC=N), 776, 750 (nuC-Cl). MS (ESI) m/z (percent): 339.0 (100) [M + H]+, 341.0 (80) [M + H + 2]+, 343.0 (15) [M + H + 4]+. Anal. Calcd for C19H12Cl2N2: C, 67.27; H, 3.57; N, 8.26. Found: C, 67.50; H, 3.23; N, 7.98.
  • 2
  • [ 399-25-7 ]
  • [ 4105-21-9 ]
  • 3-(1-(2-fluorophenyl)-2-nitroethyl)-2-phenylimidazo[1,2-a]pyridine [ No CAS ]
  • 3
  • [ 54439-75-7 ]
  • [ 4105-21-9 ]
  • C21H14N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
87% With tetrabutylammomium bromide; palladium diacetate; potassium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In N,N-dimethyl acetamide; water; at 150℃; for 24h; In a 10 ml flask,Add the magnet,2-phenylimidazo [1,2-a] pyridine (0.3 mmol) was added,<strong>[54439-75-7]2-<strong>[54439-75-7]chloro-4-methoxybenzaldehyde</strong></strong> (0.9 mmol)Potassium carbonate (0.9 mmol),Tetrabutylammonium bromide (0.9 mmol),Palladium acetate (5 molpercent),4,5-bis (diphenylphosphino) -9,9-dimethylXanthene (10molpercent),N, N-dimethylacetamide (4 mL),Water (0.1 mL).The reaction mixture was reacted at 150 ° C for 24 hours,Cooled to room temperature,An appropriate amount of water was added and extracted three times with ethyl acetate,Combine organic phase,Dried over anhydrous magnesium sulfate,Concentrated by filtration, concentrated column chromatography,Separated product 85mg,Yield 87percent.
  • 4
  • [ 61929-24-6 ]
  • [ 4105-21-9 ]
  • 2-(2-phenylimidazo[1,2-a]pyridin-3-yl)-1,3,4-thiadiazole [ No CAS ]
  • 5
  • [ 4105-21-9 ]
  • [ 802919-90-0 ]
  • 3-(difluoro(phenylsulfonyl)methyl)-2-phenylimidazo[1,2-a]pyridine [ No CAS ]
  • 6
  • [ 1195-33-1 ]
  • [ 4105-21-9 ]
  • [ 1310492-88-6 ]
  • 7
  • [ 2645-22-9 ]
  • [ 4105-21-9 ]
  • 2-phenyl-3-(pyridin-4-ylthio)imidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% With ammonium iodide; water; acetic acid; dimethyl sulfoxide; at 110℃; for 6h;Green chemistry; General procedure: N-heteroarene (0.25 mmol), diorganyl dichalcogenide (0.125 mmol) NH4I (0.025 mmol, 10 molpercent, 3.6 mg), acetic acid (1 eq.) and the mixture of DMSO/H2O (2.5:2.5 eq.) were placed into a round-bottom flask. The reaction was stirred at 110 °C in an oil bath for appropriate time (Tables 3-6). After the completion of the reaction, the mixture was cooled to room temperature, quenched with water and the aqueous layer was extracted with EtOAc. The organic phase was dried over MgSO4, filtered, and the volatiles were completely removed under vacuum to give the crude product. Purification by flash chromatography on silica with a mixture of Hexane/EtOAc as eluent furnished the desired chalcogenated product.
  • 8
  • [ 67-56-1 ]
  • [ 1869-24-5 ]
  • [ 4105-21-9 ]
  • N-((2-phenylimidazo[1,2-a]pyridin-3-yl)methyl)-2-(trifluoromethyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
84% With potassium permanganate; di-tert-butyl peroxide; sodium t-butanolate; at 130℃; for 8h; The preparation method comprises the following steps: adding 0.1 mmol of 2-phenylimidazo[1,2-a]pyridine compound to a 35 mL high pressure tube under an air atmosphere.0.2 mmol of <strong>[1869-24-5]2-(trifluoromethyl)benzenesulfonamide</strong>,0.2 mmol of di-tert-butyl peroxide, 0.1 mmolPotassium permanganate, 0.1 mmol of sodium t-butoxide, hexafluoroisopropanol and methanol (volume ratio 1:9) 2 mL, reacted at 130 C for 8 hours;After completion, chromatographic separation (silica gel 200-300 mesh, eluent: ethyl acetate / petroleum ether gradient elution, ratio from 0/100 to100/0), dried to a yellow solid, yield 84%.
  • 9
  • [ 67-56-1 ]
  • [ 42182-27-4 ]
  • [ 4105-21-9 ]
  • 2-((2-phenylimidazo[1,2-a]pyridin-3-yl)methylamino)isonicotinonitrile [ No CAS ]
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