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[ CAS No. 244193-50-8 ] {[proInfo.proName]}

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Chemical Structure| 244193-50-8
Chemical Structure| 244193-50-8
Structure of 244193-50-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 244193-50-8 ]

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Product Details of [ 244193-50-8 ]

CAS No. :244193-50-8 MDL No. :MFCD03095459
Formula : C10H19BF4N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MFXLOVLEQJRXFP-UHFFFAOYSA-N
M.W : 254.08 Pubchem ID :2734179
Synonyms :

Calculated chemistry of [ 244193-50-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.7
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 63.51
TPSA : 8.81 ?2

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) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 4.87
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.22
Solubility : 0.0153 mg/ml ; 0.0000603 mol/l
Class : Moderately soluble
Log S (Ali) : -4.54
Solubility : 0.00731 mg/ml ; 0.0000288 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.38
Solubility : 1.06 mg/ml ; 0.00418 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 244193-50-8 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 244193-50-8 ]

* 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 [ 244193-50-8 ]

[ 244193-50-8 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 171058-17-6 ]
  • [ 244193-50-8 ]
  • 2
  • [ 85100-78-3 ]
  • [ 244193-50-8 ]
YieldReaction ConditionsOperation in experiment
With ammonium tetrafluoroborate; In acetonitrile; for 24h;Reflux; General procedure: The second step of synthesis of [C4mim][BF4] is the substitution of the bromide ion with the BF4- ion. Tetrafluoroborate salt was synthesized by metathesis reactions from the corresponding bromide. [C4mim][Br] (0.1 mol) was dissolved in acetonitrile (50 mL), and ammonium tertrafluoroborate (0.11 mol) was added. The mixture was refluxed for at least 24 h. When it was cooled to room temperature, NH4Br precipitate was removed by filtration. Any remaining precipitate was removed by further filtration at this step. The remaining acetonitrile was removed by rotary evaporation to get crude 1-butyl-3-methylimidazolium tetrafluorobarate. Crude [C4mim][BF4] was dissolved in dichloromethane (50 mL) and cooled below 278 K. Deionized water and a separation funnel were also cooled to below 278 K. The dichloromethane solution was washed with cooled deionized water (30 mL) five times until the aqueous solution did not form any precipitate with 0.1 mol L-1 AgNO3 solution. The solvent dichloromethane was removed by rotary evaporation, and the [C4mim][BF4] was dried under high vacuum at (323-333)K for at least 6 h (Scheme 2).
  • 3
  • [ 616-47-7 ]
  • [ 111-25-1 ]
  • [ 244193-50-8 ]
  • 4
  • [ 544-10-5 ]
  • [ 244193-50-8 ]
  • 7
  • [ 616-47-7 ]
  • [ 544-10-5 ]
  • [ 244193-50-8 ]
YieldReaction ConditionsOperation in experiment
91% With sodium tetrafluoroborate; at 70℃; for 336h; In einen 1 I Schlenkkolben werden 126,0 g (1,53 mol) 1-Methylimidazol, 370,2 g (3,07 mol) Hexylchlorid und 251,8 g (2,30 mol) Natriumtetrafluoroborat gegeben und bei 70C ca. 2 Wochen geruehrt. Der entstandene weisse Feststoff wird ueber eine Schutzgasfritte abfiltriert und die sich gebildeten zwei Phasen voneinander mit Hilfe eines Scheidetrichters getrennt. Die untere gelbliche Phase wird ueber Nacht bei 60C im HV getrocknet. Man erhaelt 1-Hexyl-3-methylimidazoliumtetrafluoroborat in 91 %iger Ausbeute. Zum qualitativen Nachweis auf Chloridreste, werden ca. 1 ml des Produktes mit ca. 5 ml Wasser versetzt und mit 2 Tropfen konzentrierter Salpetersaeure angesaeuert. Zu dieser Loesung werden dann ca. 3-4 Tropfen Silbernitrat gegeben um etwaig vorhandenes Chlorid als Silberchlorid auszufaellen. Das Ausbleiben eines Niederschlags spricht fuer die komplette Abwesenheit von Chloridresten. 1H-NMR (300 MHz, CDCl3):delta=9.9 ppm (s,1H,Ha); delta=7.26 ppm (d,1H,Hc); delta=7.24 ppm (d,1H,Hd); delta=4.1 ppm (t,2H,He); delta=3.9 ppm (s,2H,Hb); delta=1.6 ppm (m,2H,Hf); delta=1.2 ppm (m,6H,Hg,h,i); delta=0.8 ppm (t,3H,HJ). 13C-NMR (75 MHz, CDCl3):delta=137 ppm (C1); delta=124-122 ppm (C3,C4); delta=48 ppm (C5); delta=35 ppm (C2); delta=29-24 ppm (C6-C8); delta=20 ppm (C9); delta=13 ppm (C10). 19F-NMR (281 MHz, CDCl3):delta= -151,3 ppm (d, 1J(BF)= 22 Hz)
  • 8
  • tetrafluoroborate ion [ No CAS ]
  • [ 171058-17-6 ]
  • [ 244193-50-8 ]
YieldReaction ConditionsOperation in experiment
, wherein said salt is selected from the group consisting of: ... 4-methyl-N-hexylpyridinium chloride, 1-ethyl-3-methylimidazolium tetrafluoroborate, 1-butyl-3-methylimidazolium tetrafluoroborate, 1-pentyl-3-methylimidazolium tetrafluoroborate, 1-hexyl-3-methylimidazolium tetrafluoroborate, 1-heptyl-3-methylimidazolium tetrafluoroborate, 1-octyl-3-methylimidazolium tetrafluoroborate, 1-nonyl-3-methylimidazolium tetrafluoroborate, ...
  • 10
  • [ 244193-50-8 ]
  • [ 1207385-07-6 ]
  • 11
  • potassium formylcyanoamide [ No CAS ]
  • [ 244193-50-8 ]
  • [ 1221269-46-0 ]
  • 12
  • potassium diformylamide [ No CAS ]
  • [ 244193-50-8 ]
  • [ 1221269-45-9 ]
  • 13
  • [ 34723-47-2 ]
  • [ 244193-50-8 ]
  • [ 927902-57-6 ]
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