Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
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 : |
|
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 |
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 |
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 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
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 |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.01 |
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: |
* 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.
Yield | Reaction Conditions | Operation 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 |
Yield | Reaction Conditions | Operation 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 |
[ 1207557-35-4 ]
Ethyl 6-bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.92
[ 1207557-36-5 ]
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine
Similarity: 0.87
[ 1207836-10-9 ]
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
Similarity: 0.87
[ 1062368-71-1 ]
Methyl 4-bromopyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.73
[ 885276-93-7 ]
Ethyl 5-bromopyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.72
[ 153687-35-5 ]
1-(4-Methoxybenzyl)-1H-pyrazole-4-carbaldehyde
Similarity: 0.68
[ 936637-97-7 ]
Methyl 5-formylpyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.68
[ 54605-72-0 ]
1-Phenylpyrazole-4-carboxaldehyde
Similarity: 0.63
[ 1101120-05-1 ]
3-Formylpyrazolo[1,5-a]pyridine-5-carbonitrile
Similarity: 0.61
[ 304693-70-7 ]
1-(2-Methoxyethyl)-1H-pyrazole-4-carbaldehyde
Similarity: 0.61
[ 1207557-35-4 ]
Ethyl 6-bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.92
[ 1207557-36-5 ]
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine
Similarity: 0.87
[ 1207836-10-9 ]
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
Similarity: 0.87
[ 1378695-64-7 ]
4-Methoxypyrazolo[1,5-a]pyridine-3-carboxylic acid
Similarity: 0.85
[ 909717-95-9 ]
Ethyl 4-methoxypyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.82
[ 1207557-35-4 ]
Ethyl 6-bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.92
[ 1207557-36-5 ]
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine
Similarity: 0.87
[ 1207836-10-9 ]
6-Bromo-4-methoxypyrazolo[1,5-a]pyridine-3-carbonitrile
Similarity: 0.87
[ 1378695-64-7 ]
4-Methoxypyrazolo[1,5-a]pyridine-3-carboxylic acid
Similarity: 0.85
[ 909717-95-9 ]
Ethyl 4-methoxypyrazolo[1,5-a]pyridine-3-carboxylate
Similarity: 0.82