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Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 244022-72-8 | MDL No. : | MFCD00236314 |
Formula : | C7H6F3N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VBSZVHOYRNCVSA-UHFFFAOYSA-N |
M.W : | 161.12 | Pubchem ID : | 3325139 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.99 |
TPSA : | 26.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.52 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 1.08 |
Log Po/w (WLOGP) : | 2.67 |
Log Po/w (MLOGP) : | 2.84 |
Log Po/w (SILICOS-IT) : | 2.7 |
Consensus Log Po/w : | 2.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.86 |
Solubility : | 2.24 mg/ml ; 0.0139 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.22 |
Solubility : | 9.75 mg/ml ; 0.0605 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.27 |
Solubility : | 0.0865 mg/ml ; 0.000537 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.26 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 2735 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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 |
---|---|---|
With triethylamine; In tetrahydrofuran; at 20℃; for 2.0h; | Method Q[0467] The amine (1 equiv) in THF (12.5 vol) was treated with TEA (2 equiv) followed by ethyl bromoacetate (1.02 equiv) and the reaction stirred at rt for 2 h. Reaction progress was monitored by LC/MS. On completion the reaction mixture was diluted with water (20 vol) and extracted into EtOAc (3 x 20 vol). The combined organic phases were washed with water (2 x 20 vol) and brine (20 vol), dried (Na2SO4), filtered and evaporated to give the crude residue. This was purified by column chromatography (silica gel, 10-30percent EtOAc in heptanes) to give the desired product.; Example 90. N-[(2,3,5-Trifluorophenyl)methyl]glycine, Ethyl Ester (90); [0476] 2,3,5-Trifluorobenzylamine (2.0 g, 12.4 mmol) was treated with TEA (3.46 mL,24.8 mmol, d 0.726) and ethyl bromoacetate (1.40 mL, 12.7 mmol, d 1.506) using Method Q to give the title compound as a clear oil: LC/MS foe 0.96 min; MS (ES+) m/z <n="179"/>248; 1H NMR deltaH (250 MHz, CDCl3) 7.07 (3H, m), 4.17 (2H, q), 3.88 (2H, s), 3.40 (2H, s), 1.26 (3H, t). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; for 156.0h;Heating / reflux; | Example 141. (lR,4R)-l-[(4-Methylphenyl)sulfonyl]-4-[(2,3,5- trifluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (141); [0527] A solution of bis-tosylate 140 (177 mg, 0.31 mmol) in PhMe (4 mL) was treated with <strong>[244022-72-8]2,3,5-trifluorobenzylamine</strong> (148 mg, 0.92 mmol) and heated at reflux for 156 h. Reaction progress was monitored by LC/MS. On completion, the reaction mixture was filtered and the filtrate evaporated to give the crude product. Purification by column chromatography (10-40percent EtOAc in heptanes) afforded the title product as a brown oil: LC/MS tR 1.52 min; MS (ES+) m/z 397. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; at 150℃; for 16.0h; | Example 121. (5S)-l-(Phenylmethyl)-5-[[[(2,3,5-trifluorophenyl)methyl]amino] carbonyl]-D-proline, Ethyl Ester (121); [0507] A solution of diester 120 (0.87 g, 2.85 mmol) in PhMe (2.5 mL) was treated with<strong>[244022-72-8]2,3,5-trifluorobenzylamine</strong> (0.46 g, 2.85 mmol). The reaction was then sealed and heated to 150 °C for 16 h. On allowing to cool to rt, the solvent was evaporated and the residue purified by column chromatography (silica gel, 0-30percent EtOAc in heptanes) to afford the title product as a pale yellow oil: LC/MS tR 2.22 min; MS (ES+) m/z 421, 443; 1H NMR deltaH (360 MHz, CDCl3) 8.50 (IH, t), 7.01-7.18 (5H, m), 6.70 (IH, m), 6.57 (IH, m), 4.32 (IH, dd), 4.27 (IH, dd), 3.94 (2H, q), 3.73 (IH, d), 3.69 (IH, d), 3.50 (2H, m), 2.07 (2H, m), 1.96 (IH, m), 1.69 (IH, m), 1.06 (3H, t). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With triethylamine; In dichloromethane; at 0 - 20℃; for 2.0h;Inert atmosphere; | [0605] <strong>[244022-72-8](2,3,5-trifluorophenyl)methanamine</strong> (42 mg, 0.263 mmol) and triethylamine (53.2 mg, 0.526mmo1) were dissolved in 2 mL of dry CH2C12. Pivaloyl chloride (38mg, 0.3 16 mmol) was added slowly to the solution at 0°C under nitrogen. The mixture was stirred at room temperature for 2 h, diluted with CH2C12 and water. The organic layer were washed with saturated NaHCO3 solution , brine, dried with Na2504 and concentrated .The residue was purified by chromatography to give compound 51 (49 mg, 74percent) as an light yellow oil. ?H NMR (400 MHz, CDC13) oe 6.86?6.77 (m, 2H), 4.47 (d, J= 4.9 Hz, 2H), 1.21 (s, 9H). LC-MS (ESI) [M+H]calad for C12H15F3N0, 246.11; found, 246.17. |
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