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Chemistry
Synthetic Reagents
Fluorination Reagents
tetra-n-butylammonium filuoride
Tetrabutylammonium fluoride trihydrate
Chemistry
Synthetic Reagents
Fluorination Reagents
Fluorination Reagent
tetra-n-butylammonium filuoride

[ CAS No. 87749-50-6 ] {[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)
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Limited Quantity USD 15-60
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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| 87749-50-6
Chemical Structure| 87749-50-6
Structure of 87749-50-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 87749-50-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 87749-50-6 ]

SDS Specification
Alternatived Products of [ 87749-50-6 ]

Product Details of [ 87749-50-6 ]

CAS No. :87749-50-6 MDL No. :MFCD00149981
Formula : C16H42FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :VEPTXBCIDSFGBF-UHFFFAOYSA-M
M.W : 315.51 Pubchem ID :11726816
Synonyms :

Calculated chemistry of [ 87749-50-6 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 12
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 91.65
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.49
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : -1.77
Log Po/w (SILICOS-IT) : 4.71
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.87
Solubility : 43.0 mg/ml ; 0.136 mol/l
Class : Very soluble
Log S (Ali) : 0.1
Solubility : 393.0 mg/ml ; 1.25 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -6.35
Solubility : 0.000142 mg/ml ; 0.000000449 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 87749-50-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405 UN#:1759
Hazard Statements:H302+H312+H332-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 87749-50-6 ]

* 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.

  • Downstream synthetic route of [ 87749-50-6 ]

[ 87749-50-6 ] Synthesis Path-Downstream   1~3

  • 1
  • tetrabutylammonium fluoride monohydrate [ No CAS ]
  • [ 192376-94-6 ]
  • [ 5419-55-6 ]
  • [ 497-19-8 ]
  • [ 153435-79-1 ]
  • [ 192376-16-2 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; n-butyllithium; oxalic acid In tetrahydrofuran; methanol; ethanol; water; toluene 98.c c c (2R)-1-(3'-(Methylaminosulfonyl)biphenyl-4-yloxy)-4-(3-pyridyl)-2-butanoloxalic acid salt A solution of n-butyllithium (2.5 M in hexanes, 0.50 ml) was added to a stirred solution of (2R)-1-(4-bromophenoxy)-4-(3-pyridyl)-2-(tert-butyldimethylsilyloxy)butane (0.50 g, Example 98a) in anhydrous tetrahydrofuran (5 ml) at -78° C. under nitrogen. After 15 minutes, the reaction mixture was added dropwise to a solution of triisopropyl borate (0.53 ml) in anhydrous tetrahydrofuran (5 ml) at -78° C. under nitrogen. The mixture was allowed to warm to room temperature and stirred for 30 minutes. Hydrochloric acid (2 M, 10 ml) was added and the mixture stirred for 30 minutes then concentrated under reduced pressure. A solution of methyl 3-bromobenzenesulfonamide (0.32 g) in ethanol (3 ml), tetrakis(triphenylphosphine)palladium(0) (60 mg), aqueous sodium carbonate (2 M, 3 ml) and toluene (12 ml) were added to the residual gum. The mixture was then heated at reflux, under nitrogen for 6 hours before being added to water (50 ml). The mixture was extracted with ethyl acetate (2*50 ml), the combined organic extracts dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure. The residue was dissolved in tetrahydrofuran (5 ml) and tetrabutylammonium fluoride hydrate (0.50 g) was added. The mixture was stirred for 2 hours before being added to water (30 ml). The mixture was extracted with ethyl acetate (2*50 ml), the combined organic extracts dried over anhydrous magnesium sulfate, filtered and concentrated under reduced pressure. The residue was purified by column chromatography over silica eluding with ethyl acetate to give an oil (0.297 g). The latter was converted to the oxalate salt upon treatment with oxalic acid (excess) in ether and was recrystallized from ethyl acetate. The resulting hydroscopic solid was dissolved in methanol and the solution evaporated under reduced pressure to give the title compound as a foam (0.178 g). MS (APCI) 413.1 ((M-oxalic acid)+H)+ 1 H NMR (DMSO-d6) 8.49(1 H, s); 8.42(1 H, d); 7.96(1 H, s); 7.90(1 H, d); 7.73-7.62 (5 H, m); 7.49(1 H, q); 7.34(1 H, dd); 7.08(2 H, d); 3.95(2 H, d); 3.83-3.78(1 H, m); 2.87-2.78(1 H, m); 2.76-2.65(1 H, m); 2.44(3 H, d); 1.93-1.82(1 H, m); 1.79-1.70(1 H, m).
Reference： [1]Current Patent Assignee: ASTRAZENECA PLC - US5977105, 1999, A
  • 2
  • [ 14154-42-8 ]
  • [ 22206-57-1 ]
  • tetrabutylammonium difluorophthalocyaninatoaluminate [ No CAS ]
Reference： [1]Zeitschrift fur Anorganische und Allgemeine Chemie,
    Zeitschrift fuer Anorganische und Allgemeine Chemie,1984,vol. 517,p. 149 - 160
  • 3
  • [ 87749-50-6 ]
  • [ 75-65-0 ]
  • [ 1094520-55-4 ]
YieldReaction ConditionsOperation in experiment
72% In hexane at 90℃; for 0.5h; Preparation of TBAF(tBuOH)4 To TBAF*3H2O (5.0 g, 15.85 mmol, 1.0 equiv.) tBuOH (440 mL) and n-hexane (110 mL) were added. The mixture was stirred at 90 °C for 30 min. The solution was cooled to room temperature, and white crystalline solid precipitated. The solid was filtered and washed with tBuOH/hexane = 7:3 (200 mL). The product was obtained as white crystalline solid (6.33 g, 72 %). 1H-NMR (500 MHz, CDCl3): δ = 1.03 (t, 3J = 7.3 Hz, 12H, CH3CH2), 1.29 (s, 36H, (CH3)3C), 1.48 (dt, 3J = 7.4, 7.3 Hz, 8H, CH3CH2), 1.66-1.74 (m, 8H, CH3CH2CH2), 3.39-3.44 (m, 8H, CH2CH2N) ppm.
Reference： [1]Leppkes, Jakob; Hohmann, Thomas; Koksch, Beate [Journal of Fluorine Chemistry, 2020, vol. 232]

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tetra-n-butylammonium filuoride
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