Structure of 764-52-3
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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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Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 764-52-3 |
Formula : | C5H8F3NO2S |
M.W : | 203.18 |
SMILES Code : | N[C@@H](CCSC(F)(F)F)C(O)=O |
MDL No. : | MFCD07636752 |
InChI Key : | YLJLTSVBCXYTQK-VKHMYHEASA-N |
Pubchem ID : | 165196 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.8 |
Num. rotatable bonds | 5 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 38.41 |
TPSA ? Topological Polar Surface Area: Calculated from |
88.62 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.23 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.66 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.3 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-1.64 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.78 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.4 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.35 |
Solubility | 89.9 mg/ml ; 0.443 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.73 |
Solubility | 38.1 mg/ml ; 0.187 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.76 |
Solubility | 35.6 mg/ml ; 0.175 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 |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
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 |
-8.01 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 |
0.0 |
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) |
2.51 |
* 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 |
---|---|---|
39% | With sodium hydroxide; In 1,4-dioxane; at 20℃; for 27.0h;Cooling with ice; | Synthesis Example 2N-Boc-<strong>[764-52-3]trifluoromethionine</strong> (sk-269); Trifluoromethionine (3.3 g, 0.016 mol) was dissolved in 1.25 N NaOH (12.7 ml), and 1,4-dioxane (9.6 ml) was further added. Boc2O (3.7 g) dissolved in 1,4-dioxane (3.9 ml) was added dropwise in an ice bath. The mixture was stirred in the ice bath for 3 hours and allowed to react for 24 hours at room temperature. After completion of the reaction, 1,4-dioxane was evaporated, and 1 M KHSO4 (16 ml) was added thereto, followed by extraction with ethyl acetate. The extract was washed with water (6 ml) and brine (1 ml) and dried with Na2SO4. The solvent was distilled off under reduced pressure, thereby the product (1.9 g, 39%) was obtained.M.W.: 303.30Rf=0.25 (hexane/ethyl acetate=60/40)1H-NMR (CDCl3, 200 MHz) delta: 1.46 (9H, s), 2.05-2.12 (1H, m), 2.31-2.34 (1H, m), 2.98 (2H, t, J=7.6 Hz), 4.30-4.42 (1H, br), 8.45 (1H, br)19F-NMR (CDCl3, 188 MHz) delta: -42.0 (s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | FIRST EMBODIMENTIn a 500-ml three-necked flask equipped with a liquid-ammonia cooling device, a glass stirring bar, a thermometer, and a septum rubber cap was placed 10.0 g (37.3 mmol) of L-homocystine, followed by thorough purging of the flask with nitrogen. After cooling the flask to -78 C., ammonia which had been dried by passing through a KOH tube was liquefied in the liquid-ammonia cooling device cooled on a dry ice-acetone bath, and the liquid ammonia was added in a volume of about 100 ml to L-homocystine, followed by stirring. Next, 3.58 g (156 mmol) of metallic sodium was gradually added while avoiding rise of the temperature of the mixture above -35 C. The solution (mixture) became dark blue in this step. Next, 18.2 g (93.3 mmol) of trifluoromethyl iodide weighed using a balloon was added, the mixture was stirred on a bath at -78 C. for 20 minutes, from which ammonia was gradually evaporated, the residue was dissolved in ultrapure water, and the solution was placed on an ion exchange resin DOWEX-50X8 which had been treated with hydrochloric acid. After passing a sufficient amount of ultrapure water, elution with a 2% aqueous ammonia solution was performed, and thereby yielded 14.1 g of target L-trifluoromethionine in a yield of 93%.1H-NMR (D2O, 200 MHz) delta: 2.07-2.37 (m, 2H) , 3.01 (t, 2H, J=7.6 Hz), 4.03 (t, 1H, J=6.6 Hz)19F-NMR (D2O, 188 MHz) delta: -41.3 (s) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With potassium carbonate; In ethanol; at 60 - 70℃; | General procedure: To a flask containing ethanol solution of reagent 3 (1 equiv.), Ni(OAc)2·4H2O (4 equiv.), racemic amino acid (2.0 equiv.), was added K2CO3 (15 equiv.), and the reaction mixture was stirred at 60-70 C. The progress of the reaction was monitored by TLC and upon completion (consumption of the reagent 3), the reaction mixture was poured into ice water. The target product was extracted several times with CH2Cl2. The combined organic layer was dried over anhydrous MgSO4 and evaporated under vacuum. After evaporation of the solvents and silica-gel column chromatography, the target complexes 5a-c and 6a,b were obtained in diastereomerically pure form. |