Structure of 381-97-5
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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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CAS No. : | 381-97-5 |
Formula : | C4H5F3O2 |
M.W : | 142.08 |
SMILES Code : | CC(C(O)=O)C(F)(F)F |
MDL No. : | MFCD19228247 |
Boiling Point : | No data available |
InChI Key : | DQOGDQIDOONUSK-UHFFFAOYSA-N |
Pubchem ID : | 11320987 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H320-H335 |
Precautionary Statements: | P264-P270-P301+P312-P330 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.75 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 23.3 |
TPSA ? Topological Polar Surface Area: Calculated from |
37.3 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.85 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.41 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.53 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.09 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.97 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.37 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.48 |
Solubility | 4.74 mg/ml ; 0.0333 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.8 |
Solubility | 2.26 mg/ml ; 0.0159 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.55 |
Solubility | 40.0 mg/ml ; 0.281 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) |
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 |
-6.17 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 |
0.56 |
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) |
1.29 |
* 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 |
---|---|---|
In isopropyl alcohol; at 20 - 70℃; | General procedure: To a solution of racemic acid 1 (5.68 mg, 0.04 mmol, 1 equiv) in IPA (0.2 mL, 0.2 M) was added the chiral base (0.04 mmol, 1 equiv as a 0.2 M stock solution in IPA). The resulting mixture was heated at 70 C for 15 min to solubilize all the solids, and then allowed to cool naturally to ambient temperature with stirring overnight. Overall, 23 precipitates were obtained from the 80 combinations. The enantiomeric excess of the solid precipitate and the liquor for each reaction was analyzed by SFC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In isopropyl alcohol; at 20 - 70℃; | General procedure: To a solution of racemic acid 1 (5.68 mg, 0.04 mmol, 1 equiv) in IPA (0.2 mL, 0.2 M) was added the chiral base (0.04 mmol, 1 equiv as a 0.2 M stock solution in IPA). The resulting mixture was heated at 70 °C for 15 min to solubilize all the solids, and then allowed to cool naturally to ambient temperature with stirring overnight. Overall, 23 precipitates were obtained from the 80 combinations. The enantiomeric excess of the solid precipitate and the liquor for each reaction was analyzed by SFC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In isopropyl alcohol; at 20 - 70℃; | General procedure: To a solution of racemic acid 1 (5.68 mg, 0.04 mmol, 1 equiv) in IPA (0.2 mL, 0.2 M) was added the chiral base (0.04 mmol, 1 equiv as a 0.2 M stock solution in IPA). The resulting mixture was heated at 70 C for 15 min to solubilize all the solids, and then allowed to cool naturally to ambient temperature with stirring overnight. Overall, 23 precipitates were obtained from the 80 combinations. The enantiomeric excess of the solid precipitate and the liquor for each reaction was analyzed by SFC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In isopropyl alcohol; at 20 - 70℃; | General procedure: To a solution of racemic acid 1 (5.68 mg, 0.04 mmol, 1 equiv) in IPA (0.2 mL, 0.2 M) was added the chiral base (0.04 mmol, 1 equiv as a 0.2 M stock solution in IPA). The resulting mixture was heated at 70 C for 15 min to solubilize all the solids, and then allowed to cool naturally to ambient temperature with stirring overnight. Overall, 23 precipitates were obtained from the 80 combinations. The enantiomeric excess of the solid precipitate and the liquor for each reaction was analyzed by SFC. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium tetrahydroborate; In tetrahydrofuran; at 0℃; for 0.5h;Inert atmosphere; | INTERMEDIATE 35 PREPARATION OF 3,3-DIFLUORO-2-METHYLPROP-2-ENOIC ACID Sodium borohydride (250 mg, 6.57 mmol) was added to a solution of 2- (trifluoromethyl)prop-2- enoic acid (460 mg, 3.28 mmol) in THF (10 mL) which had been pre-cooled to 0 C. The reaction mixture was stirred at 0 C for 30 min and quenched with 1M HCl solution. The organic solvent was evaporated under reduced pressure and the aqueous portion was extracted twice with EtOAc. The combined organic portions were dried over Na2SO4, filtered and concentrated under reduced pressure to afford a 3:2 mixture of 3,3,3-trifluoro-2-methylpropanoic acid and the title 3,3-difluoro-2-methylprop-2- enoic acid (270 mg). This mixture was progressed to the next step without further purification. Analytical data for 3,3-difluoro-2-methylprop-2-enoic acid: LC-MS (Method A): m/z = 120.9 [M-H]-, 0.57 min. |
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