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[ CAS No. 1090388-79-6 ] {[proInfo.proName]}

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Chemical Structure| 1090388-79-6
Chemical Structure| 1090388-79-6
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Product Details of [ 1090388-79-6 ]

CAS No. :1090388-79-6 MDL No. :MFCD10000776
Formula : C10H11BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :JFKJUEBASITIFL-UHFFFAOYSA-N
M.W : 255.11 Pubchem ID :25620188
Synonyms :

Calculated chemistry of [ 1090388-79-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.25
TPSA : 33.2 Ų

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) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.7
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.726 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (Ali) : -1.79
Solubility : 4.09 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.135 mg/ml ; 0.000531 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.57

Safety of [ 1090388-79-6 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1090388-79-6 ]

* 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 [ 1090388-79-6 ]

[ 1090388-79-6 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 123-75-1 ]
  • [ 39620-02-5 ]
  • 5-bromo-3-((pyrrolidin-1-yl)methanonyl)pyridine [ No CAS ]
  • 2
  • [ 1090388-79-6 ]
  • [ 388116-27-6 ]
  • [ 1671073-62-3 ]
YieldReaction ConditionsOperation in experiment
39% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water at 80℃; for 0.16h; Inert atmosphere;
  • 3
  • [ 20826-04-4 ]
  • [ 1090388-79-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N,N-dimethyl-formamide; oxalyl dichloride / dichloromethane / 0.5 h / 0 °C 2: triethylamine / dichloromethane / 2 h / 0 °C
  • 4
  • [ 1090388-79-6 ]
  • [ 1671073-69-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); potassium acetate / 1,4-dioxane / 2 h / 80 °C / Inert atmosphere 1.2: 0.5 h / 20 °C / Inert atmosphere 2.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 4 h / 80 °C / Inert atmosphere 3.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 - 20 °C 3.2: 16 h / 70 °C
  • 5
  • [ 1090388-79-6 ]
  • [ 1671073-63-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 0.16 h / 80 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran / 0.33 h / 0 - 20 °C 2.2: 16 h / 70 °C
  • 6
  • [ 1090388-79-6 ]
  • [ 1671073-64-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 0.16 h / 80 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran / 0.33 h / 0 - 20 °C 2.2: 16 h / 70 °C 3.1: palladium on activated charcoal; acetic acid; hydrogen / methanol / 5 h / 30 °C / 30003 Torr
  • 7
  • [ 1090388-79-6 ]
  • [ 1671073-65-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 0.16 h / 80 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran / 0.33 h / 0 - 20 °C 2.2: 16 h / 70 °C 3.1: palladium on activated charcoal; acetic acid; hydrogen / methanol / 5 h / 30 °C / 30003 Torr 4.1: triethylamine / dichloromethane / 16 h / 20 °C
  • 8
  • [ 1090388-79-6 ]
  • [ 1671073-68-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); potassium acetate / 1,4-dioxane / 2 h / 80 °C / Inert atmosphere 1.2: 0.5 h / 20 °C / Inert atmosphere 2.1: sodium carbonate; tetrakis(triphenylphosphine) palladium(0) / 1,4-dioxane; water / 4 h / 80 °C / Inert atmosphere
  • 9
  • [ 1090388-79-6 ]
  • [ 73183-34-3 ]
  • [ 1671073-67-8 ]
YieldReaction ConditionsOperation in experiment
41% Stage #1: 5-bromo-3-((pyrrolidin-1-yl)methanonyl)pyridine; bis(pinacol)diborane With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); potassium acetate In 1,4-dioxane at 80℃; for 2h; Inert atmosphere; Stage #2: With hydrogenchloride In 1,4-dioxane; water at 20℃; for 0.5h; Inert atmosphere;
  • 10
  • [ 499769-95-8 ]
  • [ 1090388-79-6 ]
  • [ 1671073-89-4 ]
YieldReaction ConditionsOperation in experiment
160 mg With [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II); sodium carbonate In 1,4-dioxane; water at 80℃; for 4h; Inert atmosphere;
  • 11
  • [ 499769-95-8 ]
  • [ 1090388-79-6 ]
  • [ 1671073-66-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium carbonate; [1,1'-bis(diphenylphosphino)ferrocene]dichloropalladium(II) / 1,4-dioxane; water / 4 h / 80 °C / Inert atmosphere 2.1: sodium hydride / tetrahydrofuran / 0.17 h / 0 - 20 °C 2.2: 16 h / 75 °C
  • 12
  • [ 1090388-79-6 ]
  • [ 1671073-71-4 ]
  • [ 1671073-72-5 ]
YieldReaction ConditionsOperation in experiment
14% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,4-dioxane; water at 80℃; for 3h; Inert atmosphere;
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