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CAS No. : | 7398-42-7 | MDL No. : | MFCD07783030 |
Formula : | C10H11BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | APXOMRFLJBRHNX-UHFFFAOYSA-N |
M.W : | 243.10 | Pubchem ID : | 11770640 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 55.14 |
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) : | -6.09 cm/s |
Log Po/w (iLOGP) : | 2.12 |
Log Po/w (XLOGP3) : | 2.39 |
Log Po/w (WLOGP) : | 2.15 |
Log Po/w (MLOGP) : | 2.72 |
Log Po/w (SILICOS-IT) : | 3.06 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.93 |
Solubility : | 0.285 mg/ml ; 0.00117 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.58 |
Solubility : | 0.634 mg/ml ; 0.00261 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.14 |
Solubility : | 0.0175 mg/ml ; 0.0000721 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.77 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P501-P260-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 | UN#: | 3261 |
Hazard Statements: | H314-H290 | 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 |
---|---|---|
100% | at 20℃; for 2 h; | To a stirred suspension of 2-(4-(bromomethyl)phenyl)acetic acid (5.00 g, 21.8 mmol, 1.0 eq.) in methanol (75 mL) was added chlorotrimethylsilane (0.64 mL, 5.02 mmol, 0.23 eq.) at room temperature. The resulting mixture was stirred at room temperature for 2 hr, at which time the reaction was a clear colorless solution. The volatile material was removed under reduced pressure, the residue dissolved in methanol (25 mL), and the volatile material was removed under reduced pressure. This process was repeated two additional times to afford methyl 2-(4-(bromomethyl)phenyl)acetate as an orange solid (5.30 g, quantitative yield). ]H NMR (CDC13, 500 MHz) δ 7.37-7.33 (m, 2H), 7.26-7.24 (m, 2H), 4.48 (s, 2H), 3.69 (s, 3H), 3.62 (s, 2H). [Lit. /. Med. Chem. 2009, 52, 1180-9.] |
99% | at 20℃; for 8 h; | Step (ii); 4-Bromomethylphenylacetic acid methyl ester; [Show Image] To 4-bromomethylphenylacetic acid 25g (109mmol) in methanol (120ml) was added thionyl chloride 120μl (1.64mmol) and the mixture was stirred at room temperature for 8 hours. After removal of the solvent in vacuo, the residue was neutralized with aqueous saturated sodium bicarbonate, and the mixture was extracted with ethyl acetate (300ml). The organic layer was washed aqueous saturated sodium bicarbonate, (50ml) and saturated brine (20ml), successively and dried over magnesium sulfate. The solvent was removed in vacuo to give the subtitled compound 25g as colorless crystals. Yield 99percent 1H NMR (CDCl3) δ 7.36 (2H, t, J= 8.1 Hz), 7.26 (2H, d, J= 8.1 Hz), 4.48 (2H, s), 3.69 (3H, s), 3.62 (2H, s). |
98.6% | at 0℃; for 1 h; | [7101 Step 1: Synthesis of methyl 2-(4-(bromomethyl)phenyl)acetate[7111 2-(4-(bromomethyl)phenyl)acetic acid (3.000 g, 13.096 mmol) was dissolved in methanol (30 mL), and SOC12(1.900 mL, 26.193 mmol) was added thereto at 0 °C, followed by stirring at the same temperature for 1 hour. Then, the reaction mixture was concentrated under reduced pressure to remove the solvent. A saturated aqueous solution of sodium hydrogen carbonate was added to the concentrate, followed by extraction with ethyl acetate. The organic layer was washed with a saturated aqueous solution of sodium chloride, dried with anhydrous magnesium sulfate, and then concentrated under reduced pressure to yield the desired compound (3.140 g, 98.6 percent) as a colorless oil. |
96% | at 20℃; for 16 h; | a) Methyl 2- r4-(bromomethyl)phenyll acetate (1-72) Thionyl chloride (48 μ; 0.65 mmol; 0.017 eq) was added to a solution of 2-[4- (bromomethyl)phenyl] acetic acid (10 g; 43.07 mmol; 1 eq) in methanol (48 mL). The reaction mixture was stirred at room temperature for 16 hours, then, concentrated to dryness. The residue was taken up in saturated sodium hydro genocarbonate (150 mL) and the resulting aqueous layer was extracted with ethyl acetate (3 x 100 mL). The combined organic layers were dried over sodium sulfate, filtered and concentrated under reduced pressure. The title compound, methyl 2-[4- (bromomethyl)phenyl] acetate was obtained in 96percent yield (10.2 g) as a white solid. 1H NMR (CDC13): δ (ppm) 3.68 (s, 2H), 3.75 (s, 3H), 4.54 (s, 2H), 7.37 (m, 4H). |
79% | at 60℃; for 3 h; | A mixture of 2- [4-(bromomethyl)phenyl] acetic acid (3 g, 13.10 mmol), methanol (100 mL), thionyl chloride (2.3 g, 19.33 mmol) was stirred for 3 h at 60°C. The resulting mixture was concentrated under vacuum. This resulted in the title compound (2.5 g, 79percent) as colorless oil. |
58% | With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In tetrahydrofuran at 0 - 20℃; | To a stirring solution of 14 in tetrahydrofuran (0.6 M) at 0 C. under nitrogen was added dimethylaminopyridine (0.2 eq), methanol (2.2 eq) and 1-[3-(dimethylamino)propyl]-3-ethylcarbodiimide hydrochloride (2.2 eq). The reaction was stirred at room temperature overnight. The tetrahydrofuran was removed under reduced pressure. The resulting oil was partitioned between ethyl acetate and saturated sodium bicarbonate. The phases were separated and the organic phase was washed with saturated sodium bicarbonate (1?), 1N hydrochloric acid (1?), brine (1?), dried over sodium sulfate, filtered and concentrated in vacuo to afford the product. (58percent) 1H NMR (400 MHz, DMSO-d6) ? 7.38 (d, 2H), 7.27 (d, 2H), 4.75 (s, 2H), 3.69 (s, 2H), 3.61 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94.3% | at 20℃; for 1 h; Inert atmosphere | In a 100 mL round bottom flask, a solution of 2-(4-(bromomethyl)phenyl)acetic acid (2.5 g, 10.91 mmol) in MeOH (50 mL) was treated with TMSC1 (0.2 mL) under nitrogen atmosphere. The reaction mixture was stirred for 1 h at RT. Upon completion of reaction (TLC), the solvent was removed under reduced pressure. The residue obtained was dissolved in methanol and concentrated under reduced pressure to give the title compound. Yield: 2.5 g (94.3percent). (0727) 1H NMR (300 MHz, CDC : δ 7.36 (d, J = 8.1 Hz, 2H), 7.26 (d, J = 8.4 Hz, 2H), 4.48 (s, 2H), 3.69 (s, 3H), 3.62 (s, 2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With 4-methylmorpholine N-oxide In acetonitrile at 20℃; for 3 h; | A mixture of methyl 2-[4-(bromomethyl)phenyl]acetate (2.5 g, 10.28 mmol), acetonitrile (50 mL), and NMO (3.6 g, 30.73 mmol) was stirred for 3 h at room temperature. The resulting mixture was concentrated under vacuum. The residue was purified by a silica gel column eluting with ethyl acetate/petroleum ether (1/3). This resulted in the title compound (1.2 g, 65percent) as colorless oil. |
45% | With 4-methylmorpholine N-oxide In dimethyl sulfoxide at 20℃; for 1.5 h; | Step (iii); 4-Formylphenylacetic acid methyl ester; [Show Image] To the compound 5g (20.6mmol) obtained in step (i) in dimethyl sulfoxide (15ml) was added N-methylmorpholine-N-oxide 3.61g (30.9mmol) and the mixture was stirred at room temperature for 1.5 hours. Thereto was added water 50ml and the mixture was extracted with ethyl acetate (30ml x 3). The combined organic layer was washed with water (50ml) and saturated brine (30ml), successively, dried over magnesium sulfate. The solvent was removed in vacuo, and the residue was purified by column chromatography (silica gel 100g, hexane:ethyl acetate= 10:1) to give the subtitled compound 1.65g as colorless crystals. Yield 45percent 1H NMR (CDCl3) δ 10.0 (1H, s), 7.86 (2H, t, J= 8.1 Hz), 7.46 (2H, d, J= 8.1 Hz), 3.72 (3H, s), 3.71 (2H, s). |
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