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[ CAS No. 766-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 766-98-3
Chemical Structure| 766-98-3
Structure of 766-98-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 766-98-3 ]

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Product Citations

Product Details of [ 766-98-3 ]

CAS No. :766-98-3 MDL No. :MFCD00168823
Formula : C8H5F Boiling Point : -
Linear Structure Formula :F(C6H4)C2H InChI Key :QXSWHQGIEKUBAS-UHFFFAOYSA-N
M.W : 120.12 Pubchem ID :522627
Synonyms :

Calculated chemistry of [ 766-98-3 ]      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 : 34.34
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.46
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 3.28
Log Po/w (SILICOS-IT) : 2.89
Consensus Log Po/w : 2.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.63
Solubility : 0.283 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (Ali) : -2.1
Solubility : 0.946 mg/ml ; 0.00787 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.234 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 766-98-3 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P210-P261 UN#:1325
Hazard Statements:H228-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 766-98-3 ]

* 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 [ 766-98-3 ]

[ 766-98-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 766-98-3 ]
  • [ 191980-54-8 ]
  • [ 1242028-50-7 ]
  • 2
  • [ 766-98-3 ]
  • [ 2568-25-4 ]
  • [ 103-49-1 ]
  • N,N-dibenzyl-3-(4-flurophenyl)-1-phenylprop-2-yn-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% With indium(III) chloride; In toluene;Inert atmosphere; Reflux; General procedure: Acetal (1.2 mmol), alkyne (1.2 mmol), dibenzylamine (0.192 mL,1.0 mmol), and InCl3 (10 molpercent) were added to a flask (25 mL), followedby the addition of toluene (2.0 mL) under argon. The mixture was stirredunder reflux and monitored by TLC. The solution was then cooled to r.t.,diluted with dichloromethane (5.0 mL), washed with brine. The aqueouslayer was extracted with CH2Cl2 (3 × 10 mL), the combined organic layer was dried over MgSO4, filtered, and evaporated under vacuum. Theresidue was purified by column chromatography on silica gel (petroleumether) to afford the desired product.
  • 3
  • [ 766-98-3 ]
  • [ 1147-23-5 ]
  • C17H16FN3O5 [ No CAS ]
YieldReaction ConditionsOperation in experiment
73% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In N,N-dimethyl-formamide; at 50 - 80℃;Inert atmosphere; <strong>[1147-23-5]5-<strong>[1147-23-5]iodocytidine</strong></strong> (0.48 g, 2 mol) was added to 100 ml of the reaction tube under nitrogen atmosphere,4-fluorophenylacetylene (0.36 g, 3 mol),Bis triphenylphosphine palladium dichloride (0.03g, 0.1mmol),Cuprous iodide (0.03 g, 0.12 mmol), 35 ml of triethylamine and 15 ml of N, N-dimethylformamide were reacted at 50 to 80 C for 6 to 10 hours.The solvent was removed in vacuo, diluted with 30 ml of methanol, and the insoluble solid was removed by filtration. Silica gel was added and the solvent was removed by rotary evaporation. The solvent was washed with methanol / methylene chloride to give 0.35 g of nucleoside derivative 2 (brownish solid) For 73%.
  • 4
  • [ 766-98-3 ]
  • [ 42182-27-4 ]
  • [ 108-98-5 ]
  • 2-((2-(4-fluorophenyl)-2-oxo-1-(phenylthio)ethyl)amino)isonicotinonitrile [ No CAS ]
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