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[ CAS No. 458532-96-2 ] {[proInfo.proName]}

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Chemical Structure| 458532-96-2
Chemical Structure| 458532-96-2
Structure of 458532-96-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 458532-96-2 ]

CAS No. :458532-96-2 MDL No. :MFCD03788416
Formula : C5H5BClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJYRVVDXJMJLTN-UHFFFAOYSA-N
M.W : 157.36 Pubchem ID :5151595
Synonyms :
Chemical Name :(2-Chloropyridin-4-yl)boronic acid

Calculated chemistry of [ 458532-96-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.07
TPSA : 53.35 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : -0.59
Log Po/w (MLOGP) : -0.75
Log Po/w (SILICOS-IT) : -0.5
Consensus Log Po/w : -0.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.55 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 6.0 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.52
Solubility : 4.77 mg/ml ; 0.0303 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 458532-96-2 ]

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

Application In Synthesis of [ 458532-96-2 ]

* 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 [ 458532-96-2 ]

[ 458532-96-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 886371-28-4 ]
  • [ 458532-96-2 ]
  • [ 1146615-85-1 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;bis-triphenylphosphine-palladium(II) chloride; In 1,4-dioxane; water; at 100.0℃; for 16.0h; To a solution of <strong>[886371-28-4]3-bromo-6-chloro-imidazo[1,2-a]pyridine</strong> (1 eq, 18.1 mmol, 4.2 g), 2- chloropyridin-4-yl boronic acid (1.05 eq, 19 mmol, 3 g), Na2COs (2 eq, 36.2 mmol, 3.84 g) in dioxane (30 ml) and water (10 ml), under an inert atmosphere of argon is added bis(triphenylphosphine)palladium II chloride (1.23 g). The reaction mixture is heated at 100 C for 16 hours. The mixture is diluted with H2O (50 ml) and extracted with EtOAc. The combined organic portions are washed with brine, dried (MgStheta4) and concentrated in vacuo. The residue is purified by flash chromatography on silica eluting with 0-50% EtOAc in iso-hexane to afford the title compound; [M+H]+ =264 (266).
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