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[ CAS No. 137654-46-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
3d Animation Molecule Structure of 137654-46-7
Chemical Structure| 137654-46-7
Chemical Structure| 137654-46-7
Structure of 137654-46-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137654-46-7 ]

CAS No. :137654-46-7 MDL No. :MFCD00024832
Formula : C8H7FO4S Boiling Point : -
Linear Structure Formula :- InChI Key :LLQSKDZICCVCEB-UHFFFAOYSA-N
M.W :218.20 Pubchem ID :4114764
Synonyms :

Calculated chemistry of [ 137654-46-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.06
TPSA : 68.82 Ų

Pharmacokinetics

GI absorption : High
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) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 1.27
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.81 mg/ml ; 0.00831 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.19 mg/ml ; 0.00546 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.45 mg/ml ; 0.00206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.09

Safety of [ 137654-46-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501 UN#:3261
Hazard Statements:H302-H335-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 137654-46-7 ]

* 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 [ 137654-46-7 ]

[ 137654-46-7 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 81-07-2 ]
  • [ 137654-46-7 ]
  • [ 137654-42-3 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; fluorine 1) r.t., 2) -75 to -60 deg C, 1 h; Yield given. Multistep reaction. Yields of byproduct given;
  • 2
  • [ 26638-43-7 ]
  • [ 137654-46-7 ]
YieldReaction ConditionsOperation in experiment
With potassium hydrogen difluoride; In water; acetonitrile; at 20℃; General procedure: Arylsulfonyl chloride (commercially available from Sigma-Aldrich or synthesizedaccording to known procedures) dissolved in acetonitrile (Fisher HPLC grade,0.5-1 M) was treated with saturated potassium bifluoride aqueous solution(Sigma-Aldrich, ?5 M, 1.5-2.5 equiv). The emulsion was stirred vigorously for1-4 h before being partitioned between ethyl acetate and water. The organicsolution was collected, dried over anhydrous sodium sulfate (Na2SO4),concentrated, and purified by column chromatography, if necessary, to yieldthe desired aryl sulfonyl fluoride (33 examples, 90-100% isolated yield).
  • 3
  • [ 4892-02-8 ]
  • [ 137654-46-7 ]
YieldReaction ConditionsOperation in experiment
88% With pyridine; hydrogenchloride; potassium fluoride; water In acetonitrile at 20℃; for 20h; Electrochemical reaction; Green chemistry;
  • 4
  • [ 134-20-3 ]
  • [ 137654-46-7 ]
YieldReaction ConditionsOperation in experiment
53.1 mg Stage #1: 2-carbomethoxyaniline With tetrafluoroboric acid; tert.-butylnitrite In ethanol; water at 0 - 20℃; for 1h; Stage #2: With 6,6'-dimethyl-2,2'-bipyridine; potassium hydrogen difluoride; 1,4-diazabicyclo [2.2.2] octane-1,4-diium-1,4-disulfinate; copper dichloride In acetonitrile at 20℃; for 12h; Sealed tube; Inert atmosphere;
  • 5
  • [ 137654-46-7 ]
  • [ 98-80-6 ]
  • [ 16605-99-5 ]
YieldReaction ConditionsOperation in experiment
79% With potassium phosphate; palladium diacetate; ruphos In N,N-dimethyl-formamide at 120℃; for 12h; Schlenk technique; Inert atmosphere;
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