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CAS No. : | 19883-57-9 | MDL No. : | |
Formula : | C8H8FNO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JKFYKCYQEWQPTM-ZETCQYMHSA-N |
M.W : | 169.15 | Pubchem ID : | 853015 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 40.65 |
TPSA : | 63.32 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) : | -8.47 cm/s |
Log Po/w (iLOGP) : | 1.1 |
Log Po/w (XLOGP3) : | -1.6 |
Log Po/w (WLOGP) : | 1.01 |
Log Po/w (MLOGP) : | -1.0 |
Log Po/w (SILICOS-IT) : | 0.95 |
Consensus Log Po/w : | 0.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.12 |
Solubility : | 129.0 mg/ml ; 0.761 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.78 |
Solubility : | 1020.0 mg/ml ; 6.02 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.73 |
Solubility : | 3.13 mg/ml ; 0.0185 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
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 |
---|---|---|
82% | With sodium hydroxide In tetrahydrofuran; water | a (R)-2-Amino-2-(4-fluorophenyl)ethanol To a stirred 1.0M solution of lithium aluminium hydride in THF (23.5 ml, 23.5 mmol), cooled to 0° C. under Ar, was added portionwise over 1 h 45 min solid (-)-4-fluoro-D-α-phenylglycine (1.98 g, 11.7 mmol). The reaction mixture was then stirred at room temperature overnight before carefully adding water (0.89 ml), then 4N NaOH solution (0.89 ml) and then water (2.68 ml). The mixture was stirred for a few minutes, then filtered, and the filtrate was evaporated in vacuo. Flash chromatography of the residue (silica gel, dichloromethane-methanol-ammonia, 90:10:1) gave 1.499 g (82percent) of the title compound as a white solid; δH (250 MHz, CDCl3) 3.52 (1H, dd, J=10.7 and 8.2 Hz), 3.71 (1H, dd, J=10.7 and 4.4 Hz), 4.06 (1H, dd, J=8.1 and 4.4 Hz), 6.99-7.08 (2H, m), 7.28-7.34 (2H, m). |
82% | With sodium hydroxide In tetrahydrofuran; water | 1. (R)-2-Amino-2-(4-fluorophenyl)ethanol To a stirred 1.0M solution of lithium aluminium hydride in THF (23.5 ml, 23.5 mmol), cooled to 0° C. under Ar, was added portionwise over 1 h 45 min solid (-)-4-fluoro-D-α-phenylglycine (1.98 g, 11.7 mmol). The reaction mixture was then stirred at room temperature overnight before carefully adding water (0.89 ml), then 4N NaOH solution (0.89 ml) and then water (2.68 ml). The mixture was stirred for a few minutes, then filtered, and the filtrate was evaporated in vacuo. Flash chromatography of the residue (silica gel, dichloromethane/methanol/ammonia, 90:10:1) gave 1.499 g (82percent) of the title compound as a white solid: δH (250 MHz, CDCl3) 3.52 (1H, dd, J=10.7 and 8.2 Hz), 3.71 (1H, dd, J=10.7 and 4.4 Hz), 4.06 (1H, dd, J=8.1 and 4.4 Hz), 6.99-7.08 (2H, m), 7.28-7.34 (2H, m). |