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[ CAS No. 1207839-91-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1207839-91-5
Chemical Structure| 1207839-91-5
Chemical Structure| 1207839-91-5
Structure of 1207839-91-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1207839-91-5 ]

CAS No. :1207839-91-5 MDL No. :MFCD28369514
Formula : C9H7BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BCHJGYDHRZVDKR-UHFFFAOYSA-N
M.W : 255.07 Pubchem ID :86583087
Synonyms :

Calculated chemistry of [ 1207839-91-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.77
TPSA : 43.6 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.71
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.78 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 5.07 mg/ml ; 0.0199 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.244 mg/ml ; 0.000957 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.01

Safety of [ 1207839-91-5 ]

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 [ 1207839-91-5 ]

* 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 [ 1207839-91-5 ]

[ 1207839-91-5 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1207839-91-5 ]
  • [ 1207836-10-9 ]
YieldReaction ConditionsOperation in experiment
90.4% With hydroxylamine-o-sulphonic acid In N,N-dimethyl-formamide at 25℃; 6 Example 6 Synthesis of compound 5b Weigh 13.7g (53.7mmol) of 4a, 68.5mL of DMF, and 411mL of water, respectively add them to a 1L single-necked flask, stir at 25, add 18.2g (161.1mmol) of hydroxylamine sulfonic acid, react overnight, add potassium carbonate to pH greater than 7.0 , Filtered, washed with water, and dried to obtain 12.2g of gray solid 5a with a yield of 90.4%.
Multi-step reaction with 2 steps 1: hydroxyamino hydrochloride / ethanol; lithium hydroxide monohydrate / 4 h / 50 °C 2: acetic anhydride / 120 °C
Multi-step reaction with 2 steps 1: hydroxylamine hydrochloride / ethanol; lithium hydroxide monohydrate / 4 h / 50 °C 2: acetic anhydride / 120 °C
Multi-step reaction with 2 steps 1: ethanol; lithium hydroxide monohydrate / 4 h / 50 °C 2: acetic anhydride / 120 °C
Multi-step reaction with 2 steps 1: hydroxyamino hydrochloride / 4 h / 50 °C 2: propionic acid anhydride / 120 °C
Multi-step reaction with 2 steps 1: hydroxyamino hydrochloride / ethanol; lithium hydroxide monohydrate / 16 h / 60 °C 2: acetic anhydride / 16 h / 120 °C
Multi-step reaction with 2 steps 1: hydroxyamino hydrochloride / ethanol; lithium hydroxide monohydrate / 4 h / 50 °C 2: copper (II) acetate / acetonitrile / 85 °C

  • 2
  • [ 1207839-91-5 ]
  • [ 2152628-33-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 11 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: potassium acetate / 1,4-dioxane / 0.33 h / 20 °C 3.2: 20 - 75 °C 4.1: 4-methylmorpholine N-oxide / tetrahydrofuran / 45 - 50 °C 5.1: sodium hydroxide / tetrahydrofuran / 0.08 h 5.2: 60 °C 6.1: 1-dodecylthiol; sodium hydroxide / N,N-dimethyl acetamide / 30 - 60 °C 7.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.17 h 8.1: potassium acetate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / water; tetrahydrofuran / 20 °C / Inert atmosphere 9.1: potassium carbonate / dimethyl sulfoxide / 12 h / 90 °C 10.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 12 h / 20 °C 11.1: sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 20 °C
Multi-step reaction with 11 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: potassium acetate / 1,4-dioxane / 0.33 h / 20 °C 3.2: 20 - 75 °C 4.1: 4-methylmorpholine N-oxide / tetrahydrofuran / 45 - 50 °C 5.1: sodium hydroxide / tetrahydrofuran / 0.08 h 5.2: 60 °C 6.1: 1-dodecylthiol; sodium hydroxide / N,N-dimethyl acetamide / 30 - 60 °C 7.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.17 h 8.1: potassium acetate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / water; tetrahydrofuran / 20 °C / Inert atmosphere 9.1: potassium carbonate / dimethyl sulfoxide / 12 h / 90 °C 10.1: sulfuric acid / water; isopropyl alcohol / 2 h / 45 - 60 °C 11.1: sodium tris(acetoxy)borohydride; triethylamine / dichloromethane; dimethyl sulfoxide / 20 - 50 °C
Multi-step reaction with 9 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: 1-dodecylthiol; sodium hydroxide; water / N,N-dimethyl-formamide / 16 h / 40 - 50 °C / Large scale 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / -5 - 5 °C / Large scale 5.1: potassium acetate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide; water; tetrahydrofuran / 48.5 h / 10 - 60 °C / Inert atmosphere; Large scale 6.1: caesium carbonate / water; 1,4-dioxane / Inert atmosphere; Large scale 6.2: Inert atmosphere; Large scale 6.3: 72 °C / Large scale 7.1: potassium carbonate / dimethyl sulfoxide / 12 h / 90 °C 8.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 12 h / 20 °C 9.1: sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 20 °C
Multi-step reaction with 9 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: 1-dodecylthiol; sodium hydroxide; water / N,N-dimethyl-formamide / 16 h / 40 - 50 °C / Large scale 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / -5 - 5 °C / Large scale 5.1: potassium acetate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide; water; tetrahydrofuran / 48.5 h / 10 - 60 °C / Inert atmosphere; Large scale 6.1: caesium carbonate / water; 1,4-dioxane / Inert atmosphere; Large scale 6.2: Inert atmosphere; Large scale 6.3: 72 °C / Large scale 7.1: potassium carbonate / dimethyl sulfoxide / 12 h / 90 °C 8.1: sulfuric acid / water; isopropyl alcohol / 2 h / 45 - 60 °C 9.1: sodium tris(acetoxy)borohydride; triethylamine / dichloromethane; dimethyl sulfoxide / 20 - 50 °C
Multi-step reaction with 11 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: sodium hydroxide; 1-dodecylthiol / N,N-dimethyl-formamide; water / 16 h / 40 - 50 °C / Large scale 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / -5 - 0 °C / Large scale 5.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / water; tetrahydrofuran / 48 h / 10 - 30 °C / Inert atmosphere; Large scale 6.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / dimethyl sulfoxide / 16 h / 70 °C 7.1: sodium hydroxide; dihydrogen peroxide / tetrahydrofuran / 5 h / -3 - -2 °C 8.1: sodium hydroxide / N,N-dimethyl-formamide / 0.25 h / 0 °C 8.2: 48 h / 80 °C / Sealed tube 9.1: potassium carbonate / dimethyl sulfoxide / 24 h / 90 °C 10.1: hydrogenchloride / dichloromethane; water; 1,4-dioxane / 12 h / 20 °C 11.1: sodium tris(acetoxy)borohydride / 20 °C
Multi-step reaction with 11 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / 1,4-dioxane / 75 °C 4.1: 4-methylmorpholine N-oxide / tetrahydrofuran / 45 - 50 °C 5.1: sodium hydroxide / tetrahydrofuran / 0.08 h 5.2: 60 °C 6.1: sodium hydroxide / N,N-dimethyl acetamide / 30 - 60 °C 7.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl acetamide / 0.17 h 8.1: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / tetrahydrofuran / 20 °C 9.1: potassium carbonate / dimethyl sulfoxide / 24 h / 90 °C 10.1: hydrogenchloride / dichloromethane; water; 1,4-dioxane / 12 h / 20 °C 11.1: sodium tris(acetoxy)borohydride / 20 °C
Multi-step reaction with 9 steps 1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2: acetic anhydride / 120 °C 3: sodium hydroxide; 1-dodecylthiol / N,N-dimethyl-formamide; water / 16 h / 40 - 50 °C / Large scale 4: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / -5 - 0 °C / Large scale 5: dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2; potassium acetate / water; tetrahydrofuran / 48 h / 10 - 30 °C / Inert atmosphere; Large scale 6: caesium carbonate; 2-di-tertbutylphosphino-3,4,5,6-tetramethyl-2',4',6'-triisopropyl-1,1'-biphenyl; tris-(dibenzylideneacetone)dipalladium(0) / water; 1,4-dioxane / 72 °C / Large scale 7: potassium carbonate / dimethyl sulfoxide / 24 h / 90 °C 8: hydrogenchloride / dichloromethane; water; 1,4-dioxane / 12 h / 20 °C 9: sodium tris(acetoxy)borohydride / 20 °C
Multi-step reaction with 11 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: 1-dodecylthiol; sodium hydroxide; water / N,N-dimethyl-formamide / 16 h / 40 - 50 °C / Large scale 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / -5 - 5 °C / Large scale 5.1: potassium acetate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide; water; tetrahydrofuran / 48.5 h / 10 - 60 °C / Inert atmosphere; Large scale 6.1: potassium acetate / dimethyl sulfoxide / 0.17 h / Inert atmosphere 6.2: 16 h / 70 °C / Inert atmosphere 7.1: sodium hydroxide; dihydrogen peroxide / tetrahydrofuran / 5 h / 2 - 3 °C / Inert atmosphere 8.1: sodium hydroxide / N,N-dimethyl-formamide / 0.25 h / 0 °C 8.2: 48 h / 80 °C / Sealed tube 9.1: potassium carbonate / dimethyl sulfoxide / 12 h / 90 °C 10.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 12 h / 20 °C 11.1: sodium tris(acetoxy)borohydride / 1,2-dichloro-ethane / 20 °C
Multi-step reaction with 11 steps 1.1: hydroxylamine hydrochloride / ethanol; water / 4 h / 50 °C 2.1: acetic anhydride / 120 °C 3.1: 1-dodecylthiol; sodium hydroxide; water / N,N-dimethyl-formamide / 16 h / 40 - 50 °C / Large scale 4.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 1 h / -5 - 5 °C / Large scale 5.1: potassium acetate; dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH2Cl2 / N,N-dimethyl-formamide; water; tetrahydrofuran / 48.5 h / 10 - 60 °C / Inert atmosphere; Large scale 6.1: potassium acetate / dimethyl sulfoxide / 0.17 h / Inert atmosphere 6.2: 16 h / 70 °C / Inert atmosphere 7.1: sodium hydroxide; dihydrogen peroxide / tetrahydrofuran / 5 h / 2 - 3 °C / Inert atmosphere 8.1: sodium hydroxide / N,N-dimethyl-formamide / 0.25 h / 0 °C 8.2: 48 h / 80 °C / Sealed tube 9.1: potassium carbonate / dimethyl sulfoxide / 12 h / 90 °C 10.1: sulfuric acid / water; isopropyl alcohol / 2 h / 45 - 60 °C 11.1: sodium tris(acetoxy)borohydride; triethylamine / dichloromethane; dimethyl sulfoxide / 20 - 50 °C

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