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[ CAS No. 4922-68-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4922-68-3
Chemical Structure| 4922-68-3
Chemical Structure| 4922-68-3
Structure of 4922-68-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4922-68-3 ]

CAS No. :4922-68-3 MDL No. :MFCD11111699
Formula : C6H4BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :BOKHADJFZUWNSH-UHFFFAOYSA-N
M.W : 198.02 Pubchem ID :12264218
Synonyms :

Calculated chemistry of [ 4922-68-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.69
TPSA : 30.19 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : 1.66

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.15 mg/ml ; 0.000759 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.674 mg/ml ; 0.0034 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.533 mg/ml ; 0.00269 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 4922-68-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4922-68-3 ]

* 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.

  • Upstream synthesis route of [ 4922-68-3 ]
  • Downstream synthetic route of [ 4922-68-3 ]

[ 4922-68-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 274-80-6 ]
  • [ 4922-68-3 ]
YieldReaction ConditionsOperation in experiment
60% With N-Bromosuccinimide; potassium carbonate; potassium penicillin V In chloroform 3-bromo[1,2,4]triazolo[4,3-a]pyridine
A mixture of [1,2,4]triazolo[4,3-a]pyridine (1.26 g) and NBS (1.98 g) with chloroform is refluxed for 5 h and then left for 14 h at room temperature.
A saturated aqueous solution of potassium carbonate (200 ml) and KOH (20 g) are added, the mixture is shaken and the organic layer is separated.
The aqueous layer is extracted with DCM twice.
The combined organic extract is dried over Na2SO4 and the solvent is evaporated in vacuum giving the desired product with 60percent yield.
Reference: [1] Patent: EP2743266, 2014, A2, . Location in patent: Page/Page column
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