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[ CAS No. 3964-04-3 ] 4-Bromoquinoline

Cat. No.: A459595
Chemical Structure| 3964-04-3
Chemical Structure| 3964-04-3
Structure of 3964-04-3 * Storage: Keep in dark place,Inert atmosphere,Room temperature
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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

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Product Citations

Product Citations

Grace L. Trammel ; Prashansa B. Kannangara ; Dmytro Vasko , et al. DOI: PubMed ID:

Abstract: Two catalytic systems have been developed for the arylboration of endocyclic enecarbamates to deliver synthetically versatile borylated saturated Nheterocycles in good regio- and diastereoselectivities. A Cu/Pd dual catalytic reaction enables the synthesis of borylated, α-arylated azetidines, while a Ni-catalysed arylboration reaction efficiently functionalizes 5-, 6-, and 7-membered enecarbamates. In the case of the Cu/Pdsystem, a remarkable additive effect was identified that allowed for broader scope. The products are synthetically useful, as demonstrated by manipulations of the boronic ester to access biologically active compounds.

Keywords: Alkene ; Arylation ; Boron ; Cross Coupling ; Heterocycle

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Product Details of [ 3964-04-3 ]

CAS No. :3964-04-3 MDL No. :MFCD07644514
Formula : C9H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :SUXIPCHEUMEUSV-UHFFFAOYSA-N
M.W : 208.05 Pubchem ID :11735918
Synonyms :

Calculated chemistry of [ 3964-04-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.44
TPSA : 12.89 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.308 mg/ml ; 0.00148 mol/l
Class : Soluble
Log S (Ali) : -1.51
Solubility : 6.38 mg/ml ; 0.0307 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.56
Solubility : 0.00574 mg/ml ; 0.0000276 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 3964-04-3 ]

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 [ 3964-04-3 ]

* 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 [ 3964-04-3 ]
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