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[ CAS No. 1260885-46-8 ]

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3d Animation Molecule Structure of 1260885-46-8
Chemical Structure| 1260885-46-8
Chemical Structure| 1260885-46-8
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Product Details of [ 1260885-46-8 ]

CAS No. :1260885-46-8 MDL No. :MFCD13195350
Formula : C11H9F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SEAQKGQEMIANCA-UHFFFAOYSA-N
M.W :258.20 Pubchem ID :71464025
Synonyms :

Calculated chemistry of [ 1260885-46-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.28
TPSA : 43.6 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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 3.68
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.58
Solubility : 0.0676 mg/ml ; 0.000262 mol/l
Class : Soluble
Log S (Ali) : -3.82
Solubility : 0.0392 mg/ml ; 0.000152 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0901 mg/ml ; 0.000349 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.15

Safety of [ 1260885-46-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1260885-46-8 ]

* 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 [ 1260885-46-8 ]

[ 1260885-46-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 1260885-46-8 ]
  • [ 2654077-31-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C
  • 2
  • [ 1260885-46-8 ]
  • [ 2654077-32-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C
  • 3
  • [ 1260885-46-8 ]
  • [ 2654077-33-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere
  • 4
  • [ 1260885-46-8 ]
  • [ 2654076-13-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 5 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 8: hydrogenchloride / 1,4-dioxane / 2 h / 40 °C
  • 5
  • [ 1260885-46-8 ]
  • [ 2654077-45-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C
  • 6
  • [ 1260885-46-8 ]
  • [ 2654077-46-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C
  • 7
  • [ 1260885-46-8 ]
  • [ 2654077-47-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere
  • 8
  • [ 1260885-46-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 8 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C 5: N-ethyl-N,N-diisopropylamine / ethanol / 2 h / 65 °C 6: dmap / tetrahydrofuran / 2 h / 65 °C 7: lithium hexamethyldisilazane; [(2-di-tert-butylphosphino-3,6-dimethoxy-2’,4’,6’-triisopropyl-1,1’-biphenyl)-2-(2’-amino-1,1‘-biphenyl)]palladium(II) methanesulfonate / tetrahydrofuran / 2 h / 60 °C / Inert atmosphere 8: hydrogenchloride / 1,4-dioxane / 3 h / 40 °C
  • 9
  • [ 1260885-46-8 ]
  • [ 1779974-61-6 ]
YieldReaction ConditionsOperation in experiment
453 mg With diisobutylaluminium hydride In tetrahydrofuran; hexane at -40 - 20℃; A13.B Step B: (5-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl)methanol Diisobutylaluminum hydride (1M in hexane) (11 ml_, 11.0 mmol) was added to a solution of ethyl 5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate (860 mg, 2.99 mmol) in THF (9.0 ml_) at -40 °C. The reaction mixture was allowed to warm to RT overnight. At 0 °C, MeOH (5.0 ml_), followed by water (5.0 ml_) and aq. 1M HCI (5.0 ml_) were added. The mixture was stirred vigorously for 30 min and extracted with ethyl acetate (3 x 15 ml_). The combined organic layers were washed with brine (15 ml_), dried over MgSCL, and concentrated in vacuo to give the title compound (453 mg, 2.0 mmol, 57% yield, 95% purity as a brown oil. UPLC/MS (Method 5): m/z 217 (M+H)+, RT 0.82 min.
  • 10
  • [ 1260885-46-8 ]
  • [ 2654077-49-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C
  • 11
  • [ 1260885-46-8 ]
  • [ 2654077-50-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C
  • 12
  • [ 1260885-46-8 ]
  • [ 1783635-86-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: diisobutylaluminium hydride / tetrahydrofuran; hexane / -40 - 20 °C 2: thionyl chloride / dichloromethane / 3 h / 0 - 20 °C 3: N-ethyl-N,N-diisopropylamine; sodium azide / N,N-dimethyl-formamide / 2.5 h / 60 °C 4: triphenylphosphine / tetrahydrofuran; water / 20 °C
  • 13
  • [ 70-23-5 ]
  • [ 34486-24-3 ]
  • [ 1260885-46-8 ]
YieldReaction ConditionsOperation in experiment
In water; isopropyl alcohol at 80℃; for 1h; Microwave irradiation; A13.A Step A: ethyl 5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate 6-(Trifluoromethyl)pyridin-2-amine (1.00 g, 6.17 mmol) and ethyl 3-bromo-2-oxopropanoate (1.6 ml_, 12.3 mmol) in IPA (5.8 ml_) and water (5.8 ml_) were heated at 80 °C under microwave irradiation for 1 h. The reaction mixture was concentrated under vacuum. Purification by column (80 g cartridge, 0-5% (0.7 M NH3/MeOH)/DCM) gave the title compound (1.24 g, 4.32 mmol, 67% yield, 90% purity) as a brown oil. UPLC/MS (Method 5): m/z 259 (M+H)+, RT 1.13 min.
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