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[ CAS No. 5407-86-3 ]

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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 :N/A
M.W :279.96 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of 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   1~18

  • 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
Historical Records

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