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[ CAS No. 1067882-65-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1067882-65-8
Chemical Structure| 1067882-65-8
Chemical Structure| 1067882-65-8
Structure of 1067882-65-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1067882-65-8 ]

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Product Details of [ 1067882-65-8 ]

CAS No. :1067882-65-8 MDL No. :MFCD12026232
Formula : C6H2BrClFI Boiling Point : -
Linear Structure Formula :- InChI Key :CEXHYWMZQCRMPC-UHFFFAOYSA-N
M.W :335.34 Pubchem ID :50998080
Synonyms :

Calculated chemistry of [ 1067882-65-8 ]

Physicochemical Properties

Num. heavy atoms : 10
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 : 51.83
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.99
Log Po/w (WLOGP) : 4.27
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 4.56
Consensus Log Po/w : 4.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.88
Solubility : 0.00445 mg/ml ; 0.0000133 mol/l
Class : Moderately soluble
Log S (Ali) : -3.69
Solubility : 0.0682 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.07
Solubility : 0.00289 mg/ml ; 0.00000861 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 1067882-65-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1067882-65-8 ]

* 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 [ 1067882-65-8 ]

[ 1067882-65-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1067882-65-8 ]
  • [ 33513-42-7 ]
  • [ 1067882-63-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 1-bromo-5-chloro-4-fluoro-2-iodobenzene With n-butyllithium In tetrahydrofuran; hexane at -78℃; Stage #2: N,N-dimethyl-formamide In tetrahydrofuran; hexane at 20℃; 15.f A solution of 1 mmol of n-butyllithium (1 N in hexane) is added dropwise to a solution of 1 mmol of 1 -bromo-5-chloro-4-fluoro-2-iodo-benzene in 20 ml of tetrahydrofuran cooled to -78°C. After the addition, 1.1 mmol of N,N-dimethylformamide is added and the mixture is allowed to warm to room temperature. 100 ml of tert-butylmethyl ether then 20 ml of water are added. The organic phase is separated, washed with 20 ml of brine, dried over sodium sulfate, filtered and concentrated under reduced pressure. The resulting residue is purified by flash chromatography (SiO2 60F) to afford the title compound which is identified based on the Rf value.
  • 2
  • [ 1067882-65-8 ]
  • [ 1510810-80-6 ]
  • [ 2828611-99-8 ]
YieldReaction ConditionsOperation in experiment
48 % With potassium phosphate; tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran Reflux; 1 Synthesis of Intermediate 112001-c 37.2 g (111 mmol) of Intermediate 112001-b, 15.0 g (37.0 mmol) of 3,6-di-tert-butyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole, and 1.28 g (1.11 mmol) of tetrakis(triphenylphosphine)palladium(0), Pd(PPh3)4) were added to 300 mL of tetrahydrofuran (THF), followed by stirring under reflux. The mixture was added dropwise to 150 mL of 2 M potassium triphosphate (K3PO4) solution and stirred. Once the reaction was complete, an organic layer was separated using dichloromethane and distilled water. Then, the separated organic layer was concentrated under reduced pressure and separated through silica gel column chromatography to thereby 8.72 g of Intermediate 112001-c (yield: 48%). LC-Mass (calculated value: 486.10 g/mol, found value: 486.75 (M+1))
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