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[ CAS No. 18820-82-1 ] {[proInfo.proName]}

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Chemical Structure| 18820-82-1
Chemical Structure| 18820-82-1
Structure of 18820-82-1 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Hu, Shicheng ;

Abstract: A catalytic method for the direct electrophilic cyanation of C(sp2)–H nucleophiles with sodium cyanate (NaOCN) is reported. Mechanistic experiments show that under solid-liquid phase transfer, an inorganic cyanate is activated by halide displacement on a halophosphonium. Redox catalysis is enabled by the usage of a strained phosphine (phosphetane) so that catalyst turnover from phosphine oxide to phosphine can be easily achieved by the usage of a terminal hydrosilane reductant. These results demonstrate the feasibility of deoxyfunctionalization of insoluble inorganic salts by PIII/PV=O catalyzed phase transfer activation, as exemplified by C(sp2)-H cyanation with NaOCN as the “CN+” source.

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Product Details of [ 18820-82-1 ]

CAS No. :18820-82-1 MDL No. :MFCD00012801
Formula : C5H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :BBFCIBZLAVOLCF-UHFFFAOYSA-N
M.W : 160.01 Pubchem ID :87810
Synonyms :

Calculated chemistry of [ 18820-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.28
TPSA : 12.89 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
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) : 0.0
Log Po/w (XLOGP3) : 1.62
Log Po/w (WLOGP) : 2.04
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.25

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.521 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (Ali) : -1.5
Solubility : 5.03 mg/ml ; 0.0314 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.01 mg/ml ; 0.0125 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 18820-82-1 ]

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:
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