Structure of 2923-18-4
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
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.
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
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.
Batch number can be found on the product's label following the word 'Batch'.
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.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Mukherjee, Kallol ; Hall, Sarah ; Krummel, Amber ;
Abstract: We have investigated the H-bonding structure of the ionic liquid (IL) 1-ethyl-3-methylimidazolium trifluoroacetate ([Emim:TFA]) via linear and two-dimensional infrared (2DIR) spectroscopy. We directly probed the asymmetric carbonyl stretching mode of the trifluoroacetate anion rather than using an extrinsic solute molecule as a vibrational probe, the more common approach in 2DIR studies of ILs. The C=O asymmetric stretching mode exhibits multimodal character in both linear IR and 2DIR measurements, indicating structural inhomogeneity in the H-bonding of TFA. Solvent-dependent linear IR spectra of dilute Emim:TFA in two protic (D2O and MeOH-d4) and two aprotic (DMSO-d6 and acetonitrile) solvents, comparisons with NaTFA spectra in these same solvents, and DFT calculations of Emim:TFA and small, solvated ion clusters were used to characterize the H-bonding structures present in the neat ionic liquid. The most prominent IR feature near 1690 cm-1 originates from hydrogen bonding between TFA and the C2H and C4/5H imidazolium ring protons. Calculations of the two different types of H-bonding interactions, C2H (and C6H, C7H)-TFA and C4H (and/or C5H)-TFA, indicate that their frequencies are different by several wavenumbers. Higher frequency features (>1695 cm-1) are associated with thosetriple ion structures and higher aggregates where the TFA makes a weak hydrogen bond to Emim+. The appearance of cross-peak features in the time-zero 2DIR spectra indicates the presence of intermolecular coupling between the C=O stretching modes of TFA anions, which can be expected for such pure IL systems. When diluted in polar aprotic solvents, Emim:TFA exists predominantly in ion pairs, while in polar protic solvents solvent-separated ions are the dominant species. The existence of significant ionic aggregation is only visible in the neat ionic liquid
Show More >
CAS No. : | 2923-18-4 |
Formula : | C2F3NaO2 |
M.W : | 136.01 |
SMILES Code : | O=C([O-])C(F)(F)F.[Na+] |
MDL No. : | MFCD00013217 |
InChI Key : | UYCAUPASBSROMS-UHFFFAOYSA-M |
Pubchem ID : | 517019 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 8 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.5 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 11.75 |
TPSA ? Topological Polar Surface Area: Calculated from |
40.13 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
-7.91 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.91 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.56 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.27 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.93 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
-1.05 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.19 |
Solubility | 8.77 mg/ml ; 0.0645 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.34 |
Solubility | 6.24 mg/ml ; 0.0459 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.08 |
Solubility | 112.0 mg/ml ; 0.826 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
Yes |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.48 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
2.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
0.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.0 |
* 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 |
---|---|---|
99% | With iron(III) chloride; sulfur; In ethanol; at 50℃; for 3h;Sealed tube; | 6 mmol of <strong>[19063-55-9]6-bromocoumarin</strong> was added to the reaction vessel,Sodium trifluoroacetate 1 mmol,Elemental sulfur 1mmol,0.01 mmol of ferric chloride and 2 ml of ethanol,Sealing reaction at 50 C for 3 hours,The reaction column is subjected to column chromatography,The following target compounds were obtained:After identification,Performing a nuclear magnetic spectrum analysis on the above white solid powder,It was proved that the synthesis was 3-trifluoromethylthio-<strong>[19063-55-9]6-bromocoumarin</strong>.The yield was 99%. |
A1230208 [1794767-05-7]
Sodium trifluoro(1,2-13C2)acetate
Reason: Stable Isotope
A280716 [1895-39-2]
Sodium 2-chloro-2,2-difluoroacetate
Similarity: 0.59
A280716 [1895-39-2]
Sodium 2-chloro-2,2-difluoroacetate
Similarity: 0.59
A156170 [87189-16-0]
Potassium 2-bromo-2,2-difluoroacetate
Similarity: 0.56
A149436 [1356114-40-3]
Azetidin-3-yl acetate 2,2,2-trifluoroacetate
Similarity: 0.50