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[ CAS No. 908268-52-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 908268-52-0
Chemical Structure| 908268-52-0
Structure of 908268-52-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 908268-52-0 ]

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Product Details of [ 908268-52-0 ]

CAS No. :908268-52-0 MDL No. :MFCD13177254
Formula : C13H17BN2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZZHAKZUFNIDWIA-UHFFFAOYSA-N
M.W : 244.10 Pubchem ID :49758473
Synonyms :

Calculated chemistry of [ 908268-52-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.67
TPSA : 35.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0995 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.171 mg/ml ; 0.000698 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0497 mg/ml ; 0.000204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.8

Safety of [ 908268-52-0 ]

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 [ 908268-52-0 ]

* 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.

  • Downstream synthetic route of [ 908268-52-0 ]

[ 908268-52-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4532-25-6 ]
  • [ 73183-34-3 ]
  • [ 908268-52-0 ]
YieldReaction ConditionsOperation in experiment
90% Combine <strong>[4532-25-6]7-chloro-imidazo[1,2-a]pyridine</strong> (500.4 g, 3.28 mol), bis(pinacolato)diboron (999 g; 3.93 mol), tricyclohexylphosphine (92 g; 328.06 mmoles), and potassium acetate (483 g; 4.92 mol), in diglyme (4 L) and water (4.83 mL) and stir for 5 min. Add palladium (II) acetate (36.81 g; 163.96 mmoles) and more diglyme (1 L) and heat to 100 C. for 17 hours. Cool the reaction and add potassium carbonate (340 g; 2.46 moles) and stir 18 hr. Filter reaction slurry and wash solids with diglyme (2*1 L). Slurry the solids in water (5 L) and then filter and wash with water (2*1 L) and heptane (1 L). Dry the solid in a vacuum oven at 60 C. to afford 695.1 g (90%) of the titled product. MS (m/z): 245 (M+1).
With potassium acetate;tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; at 80℃; Preparation 27; 3-Iodo-7-pyridin-2-yl-imidazo[l,2-a]pyridine A. 7-Pyridin-2-yl-imidazo[l,2-a]pyridineTo a round bottomed flask add 7-chloro-imidazo[l,2-a]pyridine (0.25 g, 1.6 mmol), tricyclohexylphosphine (55 mg, 0.12 equiv.), potassium acetate (0.24 g, 1.5 equiv.), bis(pinacolato)diboron (0.46 g, 1.1 equiv.) and dioxane (10 mL). Deoxygenate this mixture thoroughly with N2 then add tris(dibenzylideneacetone)dipalladium (0) (75 mg, 0.05 equiv.) and heat the reaction to 80 C overnight under N2. Filter the reaction thru Celite and wash with DCM then concentrate to dryness. To this residue, add 2- bromopyridine (0.14 mL, 1.5 mmol), S-Phos (75 mg, 0.125 equiv.), potassium phosphate (0.62 g, 2 equiv.), dioxane (10 mL), and water (5 mL). Deoxygenate this mixture thoroughly with N2, add palladium (II) acetate (16 mg, 0.05 equiv.), and reflux the reaction overnight. Concentrate the reaction to dryness and slurry in DCM. Filter this slurry thru Celite and wash with DCM. Concentrate the filtrate then purify by silica column (EtOAc to 5% MeOH : DCM) to give a residue (0.325 g, >100 %). MS (ES), m/z 196 (M+l).
With potassium carbonate; tricyclohexylphosphine;palladium diacetate; In water; diethylene glycol; at 100℃; for 15h;Inert atmosphere; 7-Chloro-imidazo[1,2-a]pyridine (10 g; 65.54 mmol), 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi-1,3,2-dioxaborolane (19.93 g; 78.65 mmol), K2CO3 (13.59 g; 98.31 mmol), tricyclohexylphosphine (1.84 g; 6.55 mmol), Palladium acetate (47% Pd) (0.74 g; 3.28 mmol) in 2-methoxyethylether (100 ml) and water (0.13 ml) were heated to 100 C. for 15 hours under N2. The reaction mixture was cooled to room temperature. The mixture was cooled to 5 C., filtered, washed the cake with 2×10 ml of water and poured into in 50 ml of water then filtered and the insoluble was washed with 2×20 ml of water, dried to give 11.25 g (70.396) of intermediate shown.
With potassium carbonate; tricyclohexylphosphine;palladium diacetate; In water; at 100℃; To a solution of 7-chloroimidazo-[1 ,2,a]pyridine (10 g, 65.5 mmol) and bis(pinocolato)diboron (20 g, 78.7 mmol) in diglyme (100 ml) were added K2CO3 (13.5 g, 97.7 mmol), palladium (II) acetate (730 mg, 3.25 mmol), tricyclohexylphosphine (1.8 g, 6.42 mmol) and water (0.14 ml). The resulting mixture was heated at 100 0C overnight under an inert atmosphere, diluted with water (50 ml) and stirred for 1 h at room temperature. The precipitate was separated by filtration, washed with diglyme/water (2/1 , 30 ml) and water (20 ml) then dried to generate the product (7.58 g) as a grey powder. MS: [M+H]+ = 246.

  • 2
  • [ 808744-34-5 ]
  • [ 73183-34-3 ]
  • [ 908268-52-0 ]
YieldReaction ConditionsOperation in experiment
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 90℃; for 18h;Sealed tube; Inert atmosphere; Microwave irradiation; In a sealed microwave vial purged with nitrogen, a mixture of 7-bromoimidazo[l,2- ajpyridine (50 mg, 0.254 mmol), bis(pinacolato)diboron (66 mg, 0.260 mmol), potassium acetate (70 mg, 0.713 mmol), and l,l'-bis(diphenylphosphino)ferrocene- palladium(II)dichloride dichloromethane complex (10 mg, 0.012 mmol) in 1,4-dioxane (2 mL) was stirred at 90 C for 18 h to give the boronic ester intermediate, 7-(4 ,4,5,5- tetramethyl-l,3,2-dioxaborolan-2-yl)imidazo[l,2-a]pyridine. The reaction mixture was cooled to room temperature. 9-[(4-bromo-2-fluorophenyl)methyl]-4-cyclopropyl-l-oxa-4,9- diazaspiro[5.5]undecan-3-one (100 mg, 0.237 mmol), l,l'-bis(diphenylphosphino)ferrocene- palladium(II)dichloride dichloromethane complex (10 mg, 0.012 mmol) and 2M aqueous potassium carbonate solution (1 mL, 2 mmol) were added to the reaction mixture and the resulting mixture was stirred at 100 C for 1 h. The reaction was cooled to room temperature, diluted with ethyl acetate (20 mL) and water (5 mL), and the layers were separated. The aqueous layer was extracted with ethyl acetate (20 mL). The organic layers were combined, dried over MgSC^, and concentrated in vacuo. Purifications by silica gel chromatography (0- 10% methanol/ethyl acetate) followed by reverse phase HPLC (10-70% acetonitrile /water + 0.1% NH4OH) provided the title compound as a beige solid (16 mg, 16%). MS(ES)+ m/e 435.1 [M+H]+.
With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate; In 1,4-dioxane; at 90℃; for 2h;Inert atmosphere; A mixture of <strong>[808744-34-5]7-bromoimidazo[1,2-a]pyridine</strong> (40 mg, 0.164 mmol), (0842) 4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi(1,3,2-dioxaborolane) (40 mg, 0.136 mmol), KOAc (93 mg, 0.34 mmol) and Pd(dppf)Cl2.DCM (14 mg, 0.019 mmol) in dioxane (2 mL) was stirred at 90 oC for 2 h under N2 atmosphere. The reaction was concentrated in vacuo and the crude mixture of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine was used in the next step without purification. LC-MS m/z: 245.2 [M+H]+. tR = 1.17 min.
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