Alternatived Products of [ 1260885-46-8 ]
Product Details of [ 1260885-46-8 ]
CAS No. : 1260885-46-8
MDL No. : MFCD13195350
Formula :
C11 H9 F3 N2 O2
Boiling Point : -
Linear Structure Formula : -
InChI Key : SEAQKGQEMIANCA-UHFFFAOYSA-N
M.W : 258.20 g/molPubchem 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 ]
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 ]
1
[ 1260885-46-8 ]
[ 2654077-31-1 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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 ]
Yield Reaction Conditions Operation 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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