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CAS No. : | 850565-37-6 | MDL No. : | MFCD09038465 |
Formula : | C9H8FNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IWBUXMKSIMCUIX-UHFFFAOYSA-N |
M.W : | 165.16 | Pubchem ID : | 17989296 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 42.41 |
TPSA : | 33.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 1.28 |
Log Po/w (WLOGP) : | 2.32 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 2.55 |
Consensus Log Po/w : | 1.97 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.91 |
Solubility : | 2.04 mg/ml ; 0.0123 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.57 |
Solubility : | 4.42 mg/ml ; 0.0267 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.29 |
Solubility : | 0.0855 mg/ml ; 0.000518 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.37 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
86% | With sodium ethanolate; In ethanol; at 20℃; | To a solution of <strong>[850565-37-6]4-fluoro-3-methoxyphenylacetonitrile</strong> (10.8 g, 65.4 mmol) in 200ml EtOH was added a sodium ethoxide 21 % solution in EtOH (26.9 ml, 71.9 mmol). Benzaldehyde was added (6.64 ml, 65.4 mmol) and stirred at room temperature over night. The white precipitate was filtered and washed with diethylether and dried to obtain 14.23 g of pale yellow crystals (86%).ESI-MS [M+H+] = 254 Calculated for Ci6H12FNO = 253 |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | To a solution of <strong>[850565-37-6]2-(4-fluoro-3-methoxyphenyl)acetonitrile</strong> (10 g, 61 mmol) in THF (100 mL) was added lithium aluminum hydride (2M solution in THF, 67 mL, 134 mmol) at rt and the reaction was stirred for 2h. The mixture was cooled to 0C and quenched with aqueous potassium hydroxide (50 mL), diluted with EtOAc (500 mL) and filtered through a CELITE pad. The filtrate was evaporated under reduced pressure, then HCl (4M solution in 1,4-dioxane, 20 mL) was added and the reaction was stirred for 2h at 0 C. The resulting precipitate was collected by filtration and washed with diethyl ether (2 x 50 mL) to afford 2- (4-fluoro-3-methoxyphenyl)ethan-1-amine as an off-white solid, hydrochloride salt (8 g, 64% yield, m/z: 170 [M+H]+ observed). 1H NMR (400 MHz, DMSO-d6) d 8.11 (br s, 3H), 7.30- 7.02 (m, 2H), 6.82-6.79 (m, 1H), 3.85 (s, 3H), 3.06-3.00 (m, 2H), 2.87 (t, 2H). |
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