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[ CAS No. 214958-32-4 ] {[proInfo.proName]}

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Chemical Structure| 214958-32-4
Chemical Structure| 214958-32-4
Structure of 214958-32-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 214958-32-4 ]

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Product Details of [ 214958-32-4 ]

CAS No. :214958-32-4 MDL No. :MFCD02186151
Formula : C10H9IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :TWJHSMVAYMQRTK-UHFFFAOYSA-N
M.W : 316.10 Pubchem ID :3681971
Synonyms :

Calculated chemistry of [ 214958-32-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 64.0
TPSA : 43.6 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 2.96
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.78
Log Po/w (SILICOS-IT) : 2.05
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.91
Solubility : 0.0388 mg/ml ; 0.000123 mol/l
Class : Soluble
Log S (Ali) : -3.54
Solubility : 0.0915 mg/ml ; 0.000289 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.5
Solubility : 0.1 mg/ml ; 0.000318 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.33

Safety of [ 214958-32-4 ]

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 [ 214958-32-4 ]

* 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 [ 214958-32-4 ]

[ 214958-32-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 145214-05-7 ]
  • [ 214958-32-4 ]
  • [ 1167626-86-9 ]
YieldReaction ConditionsOperation in experiment
With lithium chloride;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 90℃; for 3.5h;Inert atmosphere; Intermediate 12: 6-(Oxazol-2-yl)imidazo[1,2-α]pyridine-2-carboxylic acid 12.1: Ethyl 6-(oxazol-2-yl)imidazo[1,2-α]pyridine-2-carboxylate 1 g of ethyl 6-iodoimidazo[1,2-α]pyridine-2-carboxylate, 350 mg of tetrakis(triphenyl-phosphine)palladium(0) and 360 mg of lithium chloride are degassed under vacuum and then suspended, under argon, in 15 ml of degassed dioxane. After addition of 5 g of 2-[tri(n-butyl)stannyl]oxazole, the reaction mixture is heated at 90 C. for 3.5 hours, then cooled and diluted and stirred with a mixture of 100 ml of 1M aqueous potassium fluoride solution and 200 ml of ethyl acetate. The aqueous phase is extracted with 200 ml of ethyl acetate and the combined organic phases are washed with aqueous sodium chloride solution and dried over sodium sulphate, filtered and concentrated to dryness under reduced pressure. The residue is chromatographed on silica, elution being carried out with a gradient of ethyl acetate and hexane (from 80/20 to 100/0). The fractions comprising the expected product are combined and concentrated to dryness under reduced pressure to give 530 mg of ethyl 6-(oxazol-2-yl)imidazo[1,2-α]pyridine-2-carboxylate in the form of a yellow powder.1H NMR spectrum (d6-DMSO, δ in ppm): 9.30 (d, J=0.8, 1H), 8.68 (s, 1H), 8.30 (s, 1H), 7.85 (dd, J=1.7, 9.5, 1H), 7.79 (d, J=9.5, 1H), 7.44 (d, J=0.6, 1H), 4.33 (q, J=7.0, 2H), 1.33 (t, J=7.1, 3H).Mass spectrum (APCI): m/z=258 [M+H]+.
With lithium chloride;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 90℃; for 3.5h;Inert atmosphere; 22.1: Ethyl 6-(oxazol-2-yl)imidazo[1,2-a]pyridine-2-carboxylate 1 g of ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate, 350 mg of tetrakis(triphenyl-phosphine)palladium(0) and 360 mg of lithium chloride are degassed under vacuum and then suspended, under argon, in 15 mL of degassed dioxane. After addition of 5 g of <strong>[145214-05-7]2-(tri-n-butylstannyl)oxazole</strong>, the reaction mixture is heated at 90 C. for 3.5 hours and then cooled, diluted and stirred with a mixture of 100 mL of aqueous 1M potassium fluoride solution and 200 mL of ethyl acetate. The aqueous phase is extracted with 200 mL of ethyl acetate and the combined organic phases are washed with brine and dried over sodium sulfate, filtered and concentrated to dryness under reduced pressure. The residue is chromatographed on silica, eluding with a gradient of ethyl acetate and hexane (from 80/20 to 100/0). The fractions containing the expected product are combined and concentrated to dryness under reduced pressure to give 530 mg of ethyl 6-(oxazol-2-yl)imidazo[1,2-a]pyridine-2-carboxylate in the form of a yellow powder. 1H NMR spectrum (DMSO-d6, δ in ppm): 9.30 (d, J=0.8, 1H), 8.68 (s, 1H), 8.30 (s, 1H), 7.85 (dd, J=1.7, 9.5, 1H), 7.79 (d, J=9.5, 1H), 7.44 (d, J=0.6, 1H), 4.33 (q, J=7.0, 2H), 1.33 (t, J=7.1, 3H). Mass spectrum (APCI): m/z=258 [M+H]+.
With lithium chloride;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; at 90℃; for 3.5h;Inert atmosphere; 1 g of ethyl 6-iodoimidazo[1,2-a]pyridine-2-carboxylate, 350 mg of tetrakis(triphenylphosphine)palladium(0) and 360 mg of lithium chloride are degassed under vacuum and then suspended, under argon, in 15 mL of degassed dioxane. After addition of 5 g of <strong>[145214-05-7]2-(tri-n-butylstannyl)oxazole</strong>, the reaction mixture is heated at 90 C. for 3.5 hours, then cooled, diluted and stirred with a mixture of 100 mL of aqueous 1M potassium fluoride solution and 200 mL of ethyl acetate. The aqueous phase is extracted with 200 mL of ethyl acetate and the combined organic phases are washed with brine and dried over sodium sulfate, filtered and concentrated to dryness under reduced pressure. The residue is chromatographed on silica, eluding with a gradient of ethyl acetate and hexane (from 80/20 to 100/0). The fractions containing the expected product are combined and concentrated to dryness under reduced pressure to give 530 mg of ethyl 6-(oxazol-2-yl)imidazo[1,2-a]pyridine-2-carboxylate in the form of a yellow powder. 1H NMR spectrum (DMSO-d6, δ in ppm): 9.30 (d, J=0.8, 1H), 8.68 (s, 1H), 8.30 (s, 1H), 7.85 (dd, J=1.7, 9.5, 1H), 7.79 (d, J=9.5, 1H), 7.44 (d, J=0.6, 1H), 4.33 (q, J=7.0, 2H), 1.33 (t, J=7.1, 3H). Mass spectrum (APCI): m/z=258 [M+H]+.
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