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CAS No. : | 1241682-49-4 | MDL No. : | MFCD06762068 |
Formula : | C9H12FN | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 153.20 | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.85 |
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) : | -6.06 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 1.65 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 2.61 |
Log Po/w (SILICOS-IT) : | 2.48 |
Consensus Log Po/w : | 2.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.17 |
Solubility : | 1.04 mg/ml ; 0.00681 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.81 |
Solubility : | 2.37 mg/ml ; 0.0155 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.12 |
Solubility : | 0.115 mg/ml ; 0.000752 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | 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 |
---|---|---|
85% ee | Stage #1: 1-(3-fluoro-4-methylphenyl)ethan-1-one With 2-Hydroxybenzylamine; C24H34N2O2 In toluene at 110℃; for 72h; Stage #2: With hydrogenchloride In tetrahydrofuran; water at 20℃; for 24h; Overall yield = 58 %; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
63% | With triethylamine In tetrahydrofuran for 2.16667h; Cooling with ice; | Synthesis of 2-bromo-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]acetamide (0712) (Intermediate 9) A solution of bromoacetyl chloride (150 µL, 1.80 mmol) in THF (3 mL) was added dropwise to an ice cold solution of (1S)-1-(3-fluoro-4- methylphenyl)ethanamine (250 mg, 1.63 mmol) and triethylamine (0.57 mL, 1.1 mmol) in THF (12 mL) over 10 mins. The reaction was stirred for 2 hours then quenched with water and extracted into ethyl acetate three times. The combined organics were washed with brine, dried over Na2SO4 and concentrated in vacuo. The residue was purified by chromatography eluting with 0%-70% EtOAc/heptane. The relevant fractions were combined and concentrated in vacuo to yield the title compound as a pale orange solid (280 mg, 63% yield). 1H NMR (500 MHz, CDCl3) d 7.16 (t, J = 7.8 Hz, 1H), 7.03 - 6.89 (m, 2H), 6.63 (s, 1H), 5.05 (p, J = 7.1 Hz, 1H), 3.95 - 3.80 (m, 2H), 2.25 (d, J = 1.5 Hz, 3H), 1.51 (d, J = 6.9 Hz, 3H). LCMS (Analytical Method D) Rt= 1.07 min, MS (ESIpos): m/z 273.75, 275.75 [M+H]+. |
63% | With triethylamine In tetrahydrofuran for 2h; Cooling with ice; | A Synthesis of 2-bromo-N-r(l S)-l-(3-fluoro-4-methylphenvDethvHacetamide(Intermediate A58) A solution of bromoacetyl chloride (150 pL, 1.80 mmol) in THF (3 mL) was added dropwise to an ice cold solution of (lS)-l-(3-fluoro-4-methylphenyl)ethanamine (250 mg, 1.63 mmol) and triethylamine (0.57 mL, 1.1 mmol) in THF (12 mL) over 10 mins. The reaction was stirred for 2 hours then quenched with water and extracted into ethyl acetate three times. The combined organics were washed with brine, dried over Na2SC>4 and concentrated in vacuo. The residue was purified by flash chromatography, silica gel, eluting with 0%-70% EtOAc/heptane to yield the title compound as a pale orange solid (280 mg, 63% yield).1H NMR (500 MHz, Chloroform-d) d 7.16 (t, J = 7.8 Hz, 1H), 7.03 - 6.89 (m, 2H), 6.63 (s, 1H), 5.05 (p, J = 7.1 Hz, 1H), 3.95 - 3.80 (m, 2H), 2.25 (d, J = 1.5 Hz, 3H), 1.51 (d, J = 6.9 Hz, 3H). LCMS (Analytical Method D) Rt=1.07 min, MS (ESIpos): m/z 273.75, 275.75 [M+H]+. |
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