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CAS No. : | 5407-86-3 | MDL No. : | MFCD00975063 |
Formula : | C7H8Br2N2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CPQZUZPWNKOMCC-UHFFFAOYSA-N |
M.W : | 279.96 g/mol | Pubchem ID : | 223259 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 53.97 |
TPSA : | 38.91 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) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 2.25 |
Log Po/w (XLOGP3) : | 2.65 |
Log Po/w (WLOGP) : | 2.81 |
Log Po/w (MLOGP) : | 2.38 |
Log Po/w (SILICOS-IT) : | 2.88 |
Consensus Log Po/w : | 2.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.65 |
Solubility : | 0.0628 mg/ml ; 0.000224 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.12 |
Solubility : | 0.213 mg/ml ; 0.000762 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.14 |
Solubility : | 0.0202 mg/ml ; 0.0000721 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.86 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
With hydrogenchloride; water; sodium nitrite |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | Stage #1: 2-Amino-4,6-dimethylpyridine With bromine; acetic acid at 20℃; for 1.25h; Inert atmosphere; Stage #2: With sodium hydroxide Inert atmosphere; Cooling with ice; | |
56.92% | With bromine; acetic acid | |
38% | With bromine In acetic acid at 20℃; for 3h; |
With tetrachloromethane; N-Bromosuccinimide; dibenzoyl peroxide Irradiation; | ||
With water; bromine; acetic acid |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | In ethanol Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | In acetic acid for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With O-phenyl phosphorodichloridate; triethylamine In 1,2-dichloro-ethane at 20℃; for 24h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C 3: SOCl2 / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C 3: SOCl2 / Heating 4: pyridine / acetonitrile / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: 55 percent / ethanol / Heating 2: 35 percent / AcOH, AcONa / 2 h / 90 °C 3: SOCl2 / Heating 4: pyridine / acetonitrile / Heating |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 6 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 6 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux 5: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 4 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux 5: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 4 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 6 h / Inert atmosphere; Reflux 5: hydrogenchloride; water / ethanol / 3 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 6 h / Inert atmosphere; Reflux 5: hydrogenchloride; water / ethanol / 3 h / Reflux 6: methanesulfonyl chloride; triethylamine / dichloromethane / 1 h / 20 °C / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 6 h / Inert atmosphere; Reflux 5: hydrogenchloride; water / ethanol / 3 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux 5: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 4 h / Inert atmosphere; Reflux 6: hydrogenchloride; water / ethanol / 3 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux 5: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 4 h / Inert atmosphere; Reflux 6: hydrogenchloride; water / ethanol / 3 h / Reflux 7: methanesulfonyl chloride; triethylamine / dichloromethane / 1 h / 20 °C / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux 5: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 4 h / Inert atmosphere; Reflux 6: hydrogenchloride; water / ethanol / 3 h / Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 7 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: platinum(IV) oxide; hydrogen; triethylamine / ethanol / 1 h 4: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 5 h / Inert atmosphere; Reflux 5: palladium diacetate; sodium carbonate; triphenylphosphine / ethanol; water; toluene / 4 h / Inert atmosphere; Reflux 6: hydrogenchloride; water / ethanol / 3 h / Reflux 7: methanesulfonyl chloride; triethylamine / dichloromethane / 1 h / 20 °C / Cooling with ice |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: tert.-butylnitrite; bromine / Bromoform / 2 h / 20 °C 2: piperidine; copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride / tetrahydrofuran / 1 h / 20 °C / Inert atmosphere 3: palladium 10% on activated carbon; hydrogen / methanol; ethyl acetate / 3102.97 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Stage #1: 3,5-dibromo-4,6-dimethylpyridin-2-amine With tert.-butylnitrite; bromine In Bromoform at 20℃; for 2h; Stage #2: With sodium carbonate In Bromoform | |
75.18% | With hydrogen bromide; bromine; sodium carbonate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol 4: palladium diacetate; triphenylphosphine; sodium carbonate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol 4: palladium diacetate; triphenylphosphine; sodium carbonate 5: palladium diacetate; triphenylphosphine; sodium carbonate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol 4: palladium diacetate; triphenylphosphine; sodium carbonate 5: palladium diacetate; triphenylphosphine; sodium carbonate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol 4: palladium diacetate; triphenylphosphine; sodium carbonate 5: palladium diacetate; triphenylphosphine; sodium carbonate 6: hydrogen; palladium on activated charcoal / methanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol 4: palladium diacetate; triphenylphosphine; sodium carbonate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine 3: hydrogen; triethylamine; platinum(IV) oxide / ethanol 4: palladium diacetate; triphenylphosphine; sodium carbonate |
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