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CAS No. : | 1262396-04-2 | MDL No. : | MFCD28053775 |
Formula : | C9H8BrFO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AJLWZNNKJCBLHC-UHFFFAOYSA-N |
M.W : | 247.06 | Pubchem ID : | 67195244 |
Synonyms : |
|
Num. heavy atoms : | 13 |
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 : | 50.35 |
TPSA : | 26.3 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) : | -5.73 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 2.93 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 3.38 |
Log Po/w (SILICOS-IT) : | 3.27 |
Consensus Log Po/w : | 3.04 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.43 |
Solubility : | 0.0924 mg/ml ; 0.000374 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.14 |
Solubility : | 0.177 mg/ml ; 0.000718 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.0 |
Solubility : | 0.0248 mg/ml ; 0.0001 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.81 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
100% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 23 h; | Step eMethyl 2-bromo-4-fluoro-6-methylbenzoateA mixture of 2-bromo-4-fluoro-6-methylbenzoic acid (1.94 g, 8.33 mmol), anhydrous potassium carbonate (1.72 g,12.5 mmol), iodomethane (2.36 g, 17 mmol) in N,N-dimethylformamide (15 mL) was vigorously stirred for 23 hours at20 0C. The suspension was poured into 70 mL of water. A heavy liquid separated. The product was extracted with ethyl acetate (4 x 25 mL). The organic phase was washed with water (5 x 20 mL), brine (2 x 20 mL), dried with sodium sulfate, filtered and concentrated to give 2.07 g (100 percent) of pure ester. 1H NMR (400 MHz, CDCI3) δ ppm 7.18(dd, 3JH-F = 8.1 Hz, 4JH-H = 2.4 Hz, 1H, Ar), 6.91 (dd, 3JH-F = 9.0 Hz, 4JH-H = 2.2 Hz, 1H, Ar), 3.96 (s, 3H, OCH3), 2.35(s, 3H, CH3). |
100% | With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 23 h; | A mixture of 2-bromo-4-fluoro-6-methyl-benzoic acid (VII) (1.94 g, 8.33 mmol), anhydrous potassium carbonate (1.72g, 12.5 mmol), methyl iodide (2.36 g, 17 mmol) in N,N-dimethylformamide (15 mL) was vigorously stirred for 23 h at20 00 The suspension was poured into 70 mL of water. A dense oil separated out. The product was extracted with ethyl acetate (4 x 25 mL). The organic phase was washed with water (5 x 20 mL), brine (2 x 20 mL), dried over Na2504, filtered and concentrated to give 2.07g (quantitative yield) of 2-bromo-4-fluoro-6-methyl-benzoic acid methyl ester (VI).1H NMR (400.5 MHz, ODd3) ppm 2.35 (s, 3H), 3.96 (s, 3H), 6.91 (dd, JH-F = 9.0 Hz, JH-H = 2.2 Hz, 1H), 7.18 (dd, JHF = 8.1 Hz, JH-H = 2.4 Hz, 1H). |
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