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[ CAS No. 2579-22-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2579-22-8
Chemical Structure| 2579-22-8
Structure of 2579-22-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2579-22-8 ]

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Product Details of [ 2579-22-8 ]

CAS No. :2579-22-8 MDL No. :MFCD00006995
Formula : C9H6O Boiling Point : -
Linear Structure Formula :- InChI Key :IDASOVSVRKONFS-UHFFFAOYSA-N
M.W : 130.14 Pubchem ID :75740
Synonyms :

Calculated chemistry of [ 2579-22-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.38
TPSA : 17.07 ?2

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) : 1.75
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 1.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.597 mg/ml ; 0.00459 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 1.41 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.529 mg/ml ; 0.00406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 2579-22-8 ]

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

Application In Synthesis of [ 2579-22-8 ]

* 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 [ 2579-22-8 ]

[ 2579-22-8 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 2579-22-8 ]
  • [ 1004-38-2 ]
  • [ 19181-38-5 ]
  • 2
  • [ 2579-22-8 ]
  • [ 1004-38-2 ]
  • [ 19181-34-1 ]
  • 3
  • [ 2579-22-8 ]
  • [ 186663-74-1 ]
  • [ 1432747-01-7 ]
  • 5
  • [ 2579-22-8 ]
  • [ 3430-29-3 ]
  • (6,8-dibromo-7-methyl-1H-imidazo[1,2-a]pyridin-3-yl)(phenyl)methanone [ No CAS ]
  • 6
  • [ 2579-22-8 ]
  • [ 3430-29-3 ]
  • [ 112-55-0 ]
  • C27H36Br2N2S [ No CAS ]
  • 7
  • [ 2579-22-8 ]
  • [ 119072-55-8 ]
  • [ 42182-27-4 ]
  • 3-(tert-butylamino)-2-(phenylethynyl)imidazo[1,2-a]pyridine-7-carbonitrile [ No CAS ]
  • 8
  • [ 2579-22-8 ]
  • [ 119072-55-8 ]
  • [ 42182-27-4 ]
  • 1-(tert-butyl)-3-iodo-2-phenyl-1H-pyrrolo[3′,2′:4,5]imidazo[1,2-a]pyridine-6-carbonitrile [ No CAS ]
  • 9
  • [ 2579-22-8 ]
  • [ 57297-29-7 ]
  • 2-cyclopropyl-4-phenyl-pyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
85% With potassium carbonate; In dichloromethane; at 20℃; for 3h;Mechanism; General procedure: A mixture of ynal 1 (0.5 mmol), amidine hydrochloride 2 (0.6 mmol), K2CO3(1.0 mmol), and MCM-41-PPh3-AuCl (41 mg, 0.015 mmol) in DCM (3mL) was stirred at room temperature for 3 h (TLC monitored). The resulting mixture was then diluted with ethyl acetate (15 mL) and filtered. The gold catalyst was washed with distilled water(5 mL), and dry ethanol (25mL) and reused in the next run. The filtrate was concentrated under reduced pressure and the residue was purified by chromatography on silicagel (eluent: petroleum ether/ethyl acetate) to afford the desired product 3.
  • 10
  • [ 2579-22-8 ]
  • [ 456-14-4 ]
  • [ 76128-69-3 ]
YieldReaction ConditionsOperation in experiment
83% With potassium carbonate; In dichloromethane; at 20℃; for 3h; General procedure: A mixture of ynal 1 (0.5 mmol), amidine hydrochloride 2 (0.6 mmol), K2CO3(1.0 mmol), and MCM-41-PPh3-AuCl (41 mg, 0.015 mmol) in DCM (3mL) was stirred at room temperature for 3 h (TLC monitored). The resulting mixture was then diluted with ethyl acetate (15 mL) and filtered. The gold catalyst was washed with distilled water(5 mL), and dry ethanol (25mL) and reused in the next run. The filtrate was concentrated under reduced pressure and the residue was purified by chromatography on silicagel (eluent: petroleum ether/ethyl acetate) to afford the desired product 3.
  • 11
  • [ 39974-94-2 ]
  • [ 536-74-3 ]
  • [ 2579-22-8 ]
  • 3,3'-(3-phenylprop-2-yn-1,1-diyl)bis(5-methoxy-1-methyl-1H-indole) [ No CAS ]
YieldReaction ConditionsOperation in experiment
78% General procedure: To the ice-cold solution of aldehyde in THF was added, the solution of alkylmagnesium halide or alkyllithium in THF (1.3 eq., at 0 C). The reaction was stirred at 0 C for 1 h, diluted with saturated aq. NH4Cl (10 mL) and ethyl acetate (10 mL). Aqueous layer was extracted with ethyl acetate (2×10 mL). The combined organic layers were washed with brine (10 mL), and dried over Na2SO4. Evaporation of the solvent and purification of the crude mixture by column chromatography (9:1, hexane: EtOAc) gave the corresponding bisindolylmethane derivatives (BIM) up to 92% yields along with the by-product aldehyde.
  • 12
  • [ 2579-22-8 ]
  • [ 108511-97-3 ]
  • C12H8N2O [ No CAS ]
  • 13
  • [ 2579-22-8 ]
  • [ 42182-27-4 ]
  • 3-(phenylcarbonothioyl)imidazo[1,2-a]pyridine-7-carbonitrile [ No CAS ]
  • 14
  • [ 2579-22-8 ]
  • [ 3430-29-3 ]
  • (6,8-dibromo-7-methylimidazo[1,2-a]pyridin-3-yl)(phenyl)methanethione [ No CAS ]
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; ;