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[ CAS No. 1255098-82-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1255098-82-8
Chemical Structure| 1255098-82-8
Chemical Structure| 1255098-82-8
Structure of 1255098-82-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1255098-82-8 ]

CAS No. :1255098-82-8 MDL No. :MFCD17926298
Formula : C10H9BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BDJZZKVOBJHYTD-UHFFFAOYSA-N
M.W : 269.09 Pubchem ID :53403221
Synonyms :

Calculated chemistry of [ 1255098-82-8 ]

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 : 1.0
Molar Refractivity : 59.88
TPSA : 54.98 Ų

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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.103 mg/ml ; 0.000382 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0965 mg/ml ; 0.000359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0153 mg/ml ; 0.0000569 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.2

Safety of [ 1255098-82-8 ]

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 [ 1255098-82-8 ]

* 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 [ 1255098-82-8 ]

[ 1255098-82-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1222175-24-7 ]
  • [ 1255098-82-8 ]
YieldReaction ConditionsOperation in experiment
70% Stage #1: 3-(6-bromo-3-nitro-pyridin-2-yl)-2-oxo-propionic acid ethyl ester With ammonium chloride In tetrahydrofuran; ethanol; water at 20℃; for 0.5h; Stage #2: With iron In tetrahydrofuran; ethanol; water Reflux; 84.2 To a solution of 3-(6-bromo-3-nitro-pyridin-2-yl)-2-oxo-propionic acid ethyl ester (500 mg, 1.6 mmol) in tetrahydrofuran (16 mL) and ethanol (8 ml) is added saturated aqueous NH4Cl solution (8 ml). The resulting solution is vigorously stirred at room temperature for 30 minutes. Iron powder (528 mg, 9.5 mmol) is added portion wise, and the suspension is heated to reflux for 2 hours. After cooling, the mixture is filtrated through a celite plug, and washed with warm tetrahydrofuran. The filtrate is concentrated in vacuo to give an aqueous suspension, that is extracted with dichloromethane (200 ml). The organic layer is washed with water, brine, and dried over Na2SO4. After the solvent is filtrated and evaporated, the crude product is purified on silica with hexanes / ethyl acetate as the eluent to give the product as a white solid 295 mg, 70%, LC/MS ESI m/z (M+H)+ = 269.3.
  • 2
  • [ 1255098-82-8 ]
  • sodium (S)-6-(3-ethylmorpholino)-4-(4-(methylsulfonyl)tetrahydro-2H-pyran-4-yl)pyridine-2-sulfinate [ No CAS ]
  • ethyl (S)-5-(6-(3-ethylmorpholino)-4-(4-(methylsulfonyl)tetrahydro-2H-pyran-4-yl)pyridin-2-yl)-1H-pyrrolo[3,2-b]pyridine-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
79% With palladium diacetate; potassium carbonate; tricyclohexylphosphine In 1,4-dioxane at 150℃; for 14h; Inert atmosphere; Sealed tube; Intermediate 71: Route C; ethyl (S)-5-(6-(3-ethylmorpholino)-4-(4-(methylsulfonyl)tetrahydro-2H-pyran-4-yl)pyridin-2-yl)-1H-pyrrolo[3.2-b]pyridine-2-carboxylate Intermediate 43 sodium (S)-6-(3-ethylmorpholino)-4-(4-(methylsulfonyl)tetrahydro-2H- pyran-4-yl)pyridine-2-sulfinate (127 mg, 0.245 mmol), palladium(II) acetate (5.01 mg, 0.022 mmol), tricyclohexyl phosphine (12.51 mg, 0.045 mmol), ethyl 5-bromo-1H-pyrrolo[3,2-b]pyridine-2- carboxylate (60 mg, 0.223 mmol, Advanced Chemblocks) and K2C03 (46.2 mg, 0.334 mmol) were placed in dry 1,4-Dioxane (2500 mI) and the resulting mixture was degassed under a flow of nitrogen for 5 min, sealed, and heated to 150 °C for 14h. The reaction mixture was cooled down and filtered through a Celite cartridge (2.5 g) and eluted with EtOAc (20 ml_). The resulting solution was concentrated under reduced pressure to give a residue that was purified by column chromatography on silica using the elution gradient EtOAc in Cyclohexane 0-100%, to give ethyl (S)-5-(6-(3- ethylmorpholino)-4-(4-(methylsulfonyl)tetrahydro-2H-pyran-4-yl)pyridin-2-yl)-1H-pyrrolo[3,2- b]pyridine-2-carboxylate (95 mg, 0.175 mmol, 79% yield) as a off-white solid. LCMS (System B, UV, ESI): Rt = 0.88 min, [M+H]+ 543
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