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[ CAS No. 401-80-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
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| 401-80-9
Chemical Structure| 401-80-9
Structure of 401-80-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 401-80-9 ]

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Product Details of [ 401-80-9 ]

CAS No. :401-80-9 MDL No. :MFCD00000382
Formula : C7H4F4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GBOWGKOVMBDPJF-UHFFFAOYSA-N
M.W : 164.10 Pubchem ID :67867
Synonyms :

Calculated chemistry of [ 401-80-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.4
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 4.42
Log Po/w (MLOGP) : 3.79
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.122 mg/ml ; 0.000743 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.301 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0459 mg/ml ; 0.00028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.2

Safety of [ 401-80-9 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 401-80-9 ]

* 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 [ 401-80-9 ]

[ 401-80-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 401-80-9 ]
  • [ 68-12-2 ]
  • [ 60611-24-7 ]
  • [ 90176-80-0 ]
YieldReaction ConditionsOperation in experiment
General procedure: To a flame dried 100mL flask were added 1,3-disustituted benzene (3.0mmol), TMEDA (1.1equiv, 3.3mmol), DIPA (5%equiv, 0.16mmol), and THF (10.0mL). The solution was cooled to -78C for 10min and then n-BuLi (1.1equiv, 3.3mmol) was added dropwise. The mixture was kept at this temperature for 1h; DMF (1.5equiv, 4.5mmol) was added and the mixture was further stirred for another half an hour at -78C. The mixture was allowed to warm up to room temperature and quenched by the addition of saturated NH4Cl-H2O solution (5mL); extracted three times with ethyl acetate (10mL×3). The combined organic layers were dried over anhydrous MgSO4, filtered, and concentrated in vacuo. The regioselectivity of the crude product was ascertained by 19F NMR (for fluorinated products) or by GC/MS (for nonfluorinated ones) and then subjected to flash chromatography to obtain the desired products which were characterized by 1H NMR, 19F NMR, and 13C NMR spectral data and GC-MS analyses.
  • 2
  • [ 141179-72-8 ]
  • [ 401-80-9 ]
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