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[ CAS No. 90076-65-6 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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| 90076-65-6
Chemical Structure| 90076-65-6
Structure of 90076-65-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90076-65-6 ]

CAS No. :90076-65-6 MDL No. :MFCD00210017
Formula : C2F6LiNO4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :QSZMZKBZAYQGRS-UHFFFAOYSA-N
M.W : 287.09 Pubchem ID :3816071
Synonyms :

Calculated chemistry of [ 90076-65-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 11.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.4
TPSA : 85.04 Ų

Pharmacokinetics

GI absorption : High
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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 5.74
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 1.86 mg/ml ; 0.00649 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.564 mg/ml ; 0.00196 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.55
Solubility : 8.04 mg/ml ; 0.028 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.81

Safety of [ 90076-65-6 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P264-P270-P273-P280-P301+P310+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P314-P361+P364-P405-P501 UN#:2923
Hazard Statements:H301+H311-H314-H372-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 90076-65-6 ]

* 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.

  • Upstream synthesis route of [ 90076-65-6 ]
  • Downstream synthetic route of [ 90076-65-6 ]

[ 90076-65-6 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 90076-65-6 ]
  • [ 82113-65-3 ]
YieldReaction ConditionsOperation in experiment
90% at 70℃; HTf2N was obtained by sublimation at 70 °C from a solution of LiTf2N in concentrated sulfuric acid under reduced pressure (10−3 mbar). The crude product was resublimed for further purification. Yield: 90percent.1H−NMR D2 O : δppm 4:77s; 1H19 F−NMRD2O : δppm −79:16s; 6F13C 19 Fn o−NMRD2O : δppm 19:27s; 2C
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  • 2
  • [ 85100-77-2 ]
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  • [ 174899-83-3 ]
YieldReaction ConditionsOperation in experiment
60% at 20℃; for 24 h; First 0.02 mol imidazolium bromide salt was added to 50 mL of dichloromethane and mixed. Then 0.02 mol bis(trifluoromethanesulfonyl)imide salt of lithium was added to the stirring solution of imidazolium bromide salt. The mixture was left stirring for about 24 h at room temperature. Then the lithium bromide salt was filtered and the concentrated AgNO3 solution was added to the solution. The resulting solution was washed with pure water so that AgBr was allowed to pass into the water phase. Then dichloromethane was evaporated with a rotary evaporator. The yield was calculated as 60percent.
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  • 3
  • [ 616-47-7 ]
  • [ 109-65-9 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
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  • 4
  • [ 65039-05-6 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
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  • 5
  • [ 79917-90-1 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
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  • 6
  • [ 90076-65-6 ]
  • [ 342789-81-5 ]
  • [ 174899-83-3 ]
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  • 7
  • [ 616-47-7 ]
  • [ 109-69-3 ]
  • [ 90076-65-6 ]
  • [ 174899-83-3 ]
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  • 8
  • [ 90076-65-6 ]
  • [ 189114-61-2 ]
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  • 9
  • [ 90076-65-6 ]
  • [ 227617-70-1 ]
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