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Type | HazMat fee for 500 gram (Estimated) |
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Structure of 13755-29-8
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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Search for reports by entering the product batch number.
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Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
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CAS No. : | 13755-29-8 |
Formula : | BF4Na |
M.W : | 109.79 |
SMILES Code : | F[B-](F)(F)F.[Na+] |
MDL No. : | MFCD00003515 |
InChI Key : | KGJZTOFHXCFQIV-UHFFFAOYSA-N |
Pubchem ID : | 4343483 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H314-H372-H335 |
Precautionary Statements: | P501-P260-P270-P271-P264-P280-P314-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P233-P405 |
Class: | 8 |
UN#: | 1759 |
Packing Group: | Ⅱ |
Num. heavy atoms | 6 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | None |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | None |
Num. H-bond donors | None |
Molar Refractivity | 10.19 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
None |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
None |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
None |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
None |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
None |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
None |
Log S (ESOL):? ESOL: Topological method implemented from |
None |
Solubility | None mg/ml ; None mol/l |
Class? Solubility class: Log S scale |
None |
Log S (Ali)? Ali: Topological method implemented from |
None |
Solubility | None mg/ml ; None mol/l |
Class? Solubility class: Log S scale |
None |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
None |
Solubility | None mg/ml ; None mol/l |
Class? Solubility class: Log S scale |
None |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
None |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
None |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
None |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
None |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
None |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
None |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
None |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
None |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
None cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
None |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
None |
Egan? Egan (Pharmacia) filter: implemented from |
None |
Muegge? Muegge (Bayer) filter: implemented from |
None |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
None |
PAINS? Pan Assay Interference Structures: implemented from |
None alert |
Brenk? Structural Alert: implemented from |
None alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
None |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70.1% | In ethanol; water; at 20℃; for 2h; | A mixture of sodium tetrafluoroborate (0.055 g, 0.5 mmol) in 10 cm3 water and 3-bromo-phen (0.259 g, 1.0 mmol) in 40 cm3 ethanol was stirred at room temperature for 2 h. The mixture was concentrated to nearly dry using a rotatory evaporator, and then the resulting precipitate 1 was filtered and washed by diethyl ether and dried in a vacuum. Yield: 0.22 g (70.1%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75.9% | In ethanol; water; for 2h;Reflux; | General procedure: A mixture of stoichiometric amounts of sodium tetrafluoroborate (0.110 g, 1.0 mmol) in 10 cm3 water and 3-bromo-phen (0.259 g, 1.0 mmol) in 40 cm3 ethanol was refluxed for 2 h. The mixture was cooled to room temperature and concentrated to nearly dry using a rotatory evaporator, and then the resulting precipitate 2 was filtered and washed by diethyl ether and dried in a vacuum. Yield: 0.28 g (75.9%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; at 20℃; for 24h; | General procedure: Another anion exchange reaction was carried out to achieve IL with boron tetrafluorides as a counter anion (IL-BF4) by metathesis reaction as per reported literature with minor modifications (Scheme 2). A demonstrative example for the synthesis of [RMIM]BF4 (i.e., [EMIM]BF4, [BMIM]BF4, [HMIM]BF4, [OMIM]BF4, [DMIM]BF4) and [RBZMIM]BF4 (i.e., [EBZMIM]BF4, [BBZMIM]BF4, [HBZMIM]BF4, [OBZMIM]BF4, [DBZMIM]BF4) in Scheme 2 (step-3) derivatives are as follows: 1:2 ratio of the 1-methyl-3-alkylimidazolium bromide or 1-methyl-3-alkylbenzimidazolium bromide ([RBZMIM]Br) and NaBF4 were added distinctly in to the round bottom flask containing 25mL of methanol and stirred at room temperature for 24h. Afterward, the salt was removed by filtering the reaction mixture using Whatman filter paper. Further, the filtrate was centrifuged for 10min at 3000rpm to isolate the residual salts. Solvent was evaporated under reduced pressure, vacuum dried and characterized (using 1H and 13C NMR and mass spectroscopy). The spectral details of the synthesized ILs are provided in the supplementary information Figs. S1 to S30. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54% | General procedure: Dried RuCl3 (0.20 g, 0.96 mmol) was dissolvedin dipropylene glycol (10 mL) and deionized water (1 mL).The solution was refluxed until the metal salt was dissolved,obtaining a dark green solution. Bipyridine (0.469 g; 3.0 mmol) wasadded, resulting in a brown solution. Ascorbic acid (0.177 g,1.0 mmol) was then added and the solution refluxed for 20 min at250 C, the brown colour changing to red. After cooling, the solutionwas diluted to 40 mL and the pH adjusted to 8 by addition of afew drops of NaOH solution (2.5 M). NaBF4 (4.0 g, 36 mmol) wasadded and the solution cooled on ice. After vacuum filtration,washing with cold water, and drying, 0.329 g [Ru(bpy)3](BF4)2product was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68% | General procedure: Dried RuCl3 (0.20 g, 0.96 mmol) was dissolvedin dipropylene glycol (10 mL) and deionized water (1 mL).The solution was refluxed until the metal salt was dissolved,obtaining a dark green solution. Bipyridine (0.469 g; 3.0 mmol) wasadded, resulting in a brown solution. Ascorbic acid (0.177 g,1.0 mmol) was then added and the solution refluxed for 20 min at250 C, the brown colour changing to red. After cooling, the solutionwas diluted to 40 mL and the pH adjusted to 8 by addition of afew drops of NaOH solution (2.5 M). NaBF4 (4.0 g, 36 mmol) wasadded and the solution cooled on ice. After vacuum filtration,washing with cold water, and drying, 0.329 g [Ru(bpy)3](BF4)2product was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | Under an ambient atmosphere, a 20-mL glass vial was charged with <strong>[6609-56-9]2-methoxy-benzonitrile</strong> (266 mg, 2.00 mmol, 1 .00 equiv) and MeCN (3.0 mL, c = 0.67 M). After cooling to 0 C, HBF4OEt2(0.34 mL, 0.40 g, 2.4 mmol, 1.2 equiv) and thianthrene-S-oxide (464 mg, 2.00 mmol, 1.00 equiv) was added to the vial while stirring the mixture, leading to a suspension. Subsequently, trifluoroacetic anhydride (0.84 mL, 1 .3 g, 6.0 mmol, 3.0 equiv) was added in one portion at 0 C, resulting in a color change to deep purple. Subsequently, the reaction mixture was allowed to reach 23 C and stirred for 12 hours. The solution was diluted with DCM (5 mL) and poured onto a mixture of DCM (30 mL) and saturated aqueous NaHC03solution (20 mL). After stirring for 5 min at 23 C, the mixture was poured into a separating funnel, and the layers were separated. The DCM layer was washed with aqueous NaBF4solution (10% w/w, 4cca. 20 mL). The DCM layer was dried over Na2S0 , filtered, and the solvent was removed under reduced pressure. The residue was purified by chromatography on silica gel eluting with DCM/MeOH (30:1 (v/v)), then the solvent was removed in vacuo to afford 13-TT (770 mg, 90% yield) as a colorless solid.R/ = 0.35 (DCM/MeOH, 15:1 , v/v).NMR Spectroscopy:1H NMR (500 MHz, CD3CN, 25 C, d): 8.32 (dd, J = 8.0, 1.4 Hz, 2H), 7.95 (dd, J = 7.9, 1 .4 Hz, 2H), 7.87 (td, J = 7.7, 1 .4 Hz, 2H), 7.79 (td, J = 7.7, 1.4 Hz, 2H), 7.40 (d, J = 2.7 Hz, 1 H), 7.34 (dd, J = 9.3, 2.7 Hz, 1 H), 7.16 (d, J = 9.3 Hz, 1 H), 3.92 (s, 3H).13C {1H} NMR (126 MHz, CD3CN, 25 C, d): 165.4, 137.4, 136.2, 135.9, 135.7, 134.7, 131 .8, 131 .0, 1 19.4, 1 15.5, 1 15.0, 1 14.9, 104.5, 58.2.19F NMR (471 MHz, CD3CN, 25 C, d):-151 .5 (brs), -151.6 (brs).HRMS-ESI(m/z) calc’d for C20H14NOS2+[M]+, 348.051 1 ; found, 348.0508; deviation: 0.9 ppm. |