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[ CAS No. 5407-86-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 5407-86-3
Chemical Structure| 5407-86-3
Chemical Structure| 5407-86-3
Structure of 5407-86-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5407-86-3 ]

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Product Details of [ 5407-86-3 ]

CAS No. :5407-86-3 MDL No. :MFCD00975063
Formula : C7H8Br2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :CPQZUZPWNKOMCC-UHFFFAOYSA-N
M.W : 279.96 Pubchem ID :223259
Synonyms :

Calculated chemistry of [ 5407-86-3 ]

Physicochemical Properties

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

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) : -6.13 cm/s

Lipophilicity

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

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.65
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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.86

Safety of [ 5407-86-3 ]

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:

Application In Synthesis of [ 5407-86-3 ]

* 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 [ 5407-86-3 ]

[ 5407-86-3 ] Synthesis Path-Downstream   1~34

  • 1
  • [ 5407-86-3 ]
  • 3,5-dibromo-4,6-dimethyl-pyridin-2-ol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water; sodium nitrite
  • 4
  • [ 85-44-9 ]
  • [ 5407-86-3 ]
  • 2-(3,5-dibromo-4,6-dimethyl-pyridin-2-yl)-isoindole-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
40% In acetic acid for 24h; Heating;
  • 5
  • [ 5407-86-3 ]
  • [ 602-94-8 ]
  • N-(3,5-dibromo-4,6-dimethylpyridin-2-yl)pentafluorobenzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
49% With O-phenyl phosphorodichloridate; triethylamine In 1,2-dichloro-ethane at 20℃; for 24h;
  • 8
  • [ 5407-86-3 ]
  • 2-(6,8-Dibromo-5,7-dimethyl-imidazo[1,2-a]pyridin-3-ylmethylsulfanyl)-ethanol [ No CAS ]
YieldReaction ConditionsOperation 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
  • 9
  • [ 5407-86-3 ]
  • 3-Benzylsulfanylmethyl-6,8-dibromo-5,7-dimethyl-imidazo[1,2-a]pyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 10
  • [ 5407-86-3 ]
  • 2-(3-(4-methoxybenzyloxy)propyl)-4,6-dimethyl-3,5-di((Z)-dec-1-enyl)pyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 11
  • [ 5407-86-3 ]
  • 2-(3-(4-methoxybenzyloxy)propyl)-4,6-dimethyl-3,5-di((E)-dec-1-enyl)pyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 12
  • [ 5407-86-3 ]
  • 2-(3-(4-methoxybenzyloxy)propyl)-3-((E)-dec-1-enyl)-5-((Z)-dec-1-enyl)-4,6-dimethylpyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 13
  • [ 5407-86-3 ]
  • 2-(3-(4-methoxybenzyloxy)propyl)-3-((Z)-dec-1-enyl)-5-((E)-dec-1-enyl)-4,6-dimethylpyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 14
  • [ 5407-86-3 ]
  • [ 1333320-16-3 ]
YieldReaction ConditionsOperation 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
  • 15
  • [ 5407-86-3 ]
  • [ 1333320-19-6 ]
YieldReaction ConditionsOperation 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
  • 16
  • [ 5407-86-3 ]
  • [ 1333320-21-0 ]
YieldReaction ConditionsOperation 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
  • 17
  • [ 5407-86-3 ]
  • [ 1333320-12-9 ]
YieldReaction ConditionsOperation 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
  • 18
  • [ 5407-86-3 ]
  • [ 1333320-23-2 ]
YieldReaction ConditionsOperation 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
  • 19
  • [ 5407-86-3 ]
  • [ 1333320-24-3 ]
YieldReaction ConditionsOperation 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
  • 20
  • [ 5407-86-3 ]
  • [ 1333320-25-4 ]
YieldReaction ConditionsOperation 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
  • 21
  • [ 5407-86-3 ]
  • [ 1333320-27-6 ]
YieldReaction ConditionsOperation 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
  • 22
  • [ 5407-86-3 ]
  • [ 1333320-14-1 ]
YieldReaction ConditionsOperation 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
  • 23
  • [ 5407-86-3 ]
  • [ 1333320-29-8 ]
YieldReaction ConditionsOperation 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
  • 24
  • [ 5407-86-3 ]
  • [ 1333320-15-2 ]
YieldReaction ConditionsOperation 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
  • 25
  • [ 5407-86-3 ]
  • [ 18028-51-8 ]
YieldReaction ConditionsOperation 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
  • 26
  • [ 5407-86-3 ]
  • [ 5006-58-6 ]
YieldReaction ConditionsOperation 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
  • 27
  • [ 5407-86-3 ]
  • 3,5-di((E)-dec-1-en-1-yl)-2-(3-methoxypropyl)-4,6-dimethylpyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 28
  • [ 5407-86-3 ]
  • 3-((E)-dec-1-en-1-yl)-5-((Z)-dec-1-en-1-yl)-2-(3-methoxypropyl)-4,6-dimethylpyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 29
  • [ 5407-86-3 ]
  • 5-((E)-dec-1-en-1-yl)-3-((Z)-dec-1-en-1-yl)-2-(3-methoxypropyl)-4,6-dimethylpyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 30
  • [ 5407-86-3 ]
  • 3,5-didecyl-2-(3-methoxypropyl)-4,6-dimethylpyridine [ No CAS ]
YieldReaction ConditionsOperation 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
  • 31
  • [ 5407-86-3 ]
  • [ 1392469-44-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium carbonate; bromine; hydrogen bromide 2: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; piperidine
  • 32
  • [ 5407-86-3 ]
  • [ 1392469-45-2 ]
YieldReaction ConditionsOperation 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
  • 33
  • [ 5407-86-3 ]
  • C21H34BrNO [ No CAS ]
YieldReaction ConditionsOperation 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
  • 34
  • [ 5407-86-3 ]
  • C21H34BrNO [ No CAS ]
YieldReaction ConditionsOperation 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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