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[ CAS No. 105931-73-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 105931-73-5
Chemical Structure| 105931-73-5
Structure of 105931-73-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 105931-73-5 ]

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Product Details of [ 105931-73-5 ]

CAS No. :105931-73-5 MDL No. :MFCD00010608
Formula : C6H3BrFI Boiling Point : -
Linear Structure Formula :- InChI Key :XRMZKCQCINEBEI-UHFFFAOYSA-N
M.W : 300.89 Pubchem ID :2724516
Synonyms :

Calculated chemistry of [ 105931-73-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
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 : 46.82
TPSA : 0.0 ?2

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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 3.61
Log Po/w (MLOGP) : 4.37
Log Po/w (SILICOS-IT) : 3.93
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.32
Solubility : 0.0145 mg/ml ; 0.0000483 mol/l
Class : Moderately soluble
Log S (Ali) : -3.04
Solubility : 0.276 mg/ml ; 0.000916 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.0103 mg/ml ; 0.0000341 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.22

Safety of [ 105931-73-5 ]

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 [ 105931-73-5 ]

* 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 [ 105931-73-5 ]

[ 105931-73-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 143651-26-7 ]
  • [ 105931-73-5 ]
  • 4-bromo-2-fluoro-4'-(trans-4-pentylcyclohexyl)biphenyl [ No CAS ]
YieldReaction ConditionsOperation in experiment
67.8% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; benzene; for 37h;Heating / reflux; First, 150 ml of ethanol containing 17.84 g of <strong>[143651-26-7]4-(trans-4-pentylcyclohexyl)phenylboronic acid</strong> dissolved therein, 150 ml of benzene containing 15.0 g of 4-bromo-2-fluoro-1-iodobenzene dissolved therein, 49.8 ml of a sodium carbonate aqueous solution with a concentration of 2.0 mol/l, and 1.44 g of tetrakis(triphenylphosphine)palladium(0) were put in an argon-replaced 500 ml flask, and stirred under reflux for 37 hours. After the reaction, water and ether were added to the reaction solution for extraction. The resultant ether layer was washed with a saturated brine and dried with sodium sulfate. The solvent was then distilled off. The residue was purified by silica gel column chromatography (eluent:hexane) and recrystallized from hexane, to obtain 13.6 g (Y: 67.8%) of 4-bromo-2-fluoro-4'-(trans-4-pentylcyclohexyl)biphenyl. The purity of the resultant compound was 99.5% as measured by GC.
  • 2
  • [ 105931-73-5 ]
  • [ 26608-06-0 ]
  • 3
  • [ 105931-73-5 ]
  • [ 606143-89-9 ]
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