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Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 31949-21-0 | MDL No. : | MFCD00000196 |
Formula : | C9H9BrO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GKNCPTLOPRDYMH-UHFFFAOYSA-N |
M.W : | 229.07 | Pubchem ID : | 123440 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.0 |
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) : | -5.84 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 2.61 |
Log Po/w (WLOGP) : | 2.27 |
Log Po/w (MLOGP) : | 1.89 |
Log Po/w (SILICOS-IT) : | 2.71 |
Consensus Log Po/w : | 2.26 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.08 |
Solubility : | 0.192 mg/ml ; 0.000838 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.353 mg/ml ; 0.00154 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.74 |
Solubility : | 0.0419 mg/ml ; 0.000183 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.68 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
96% | With copper(ll) bromide In chloroform; ethyl acetate at 70℃; for 8 h; Inert atmosphere; Reflux | Copper (II) bromide (2.97 g, 6.66 mmol) was placed in a twonecked round-bottomed flask fitted with a reflux condenser. EtOAc (10.0 mL) was added to it and the mixture was stirred at 70C for 5 min under nitrogen atmosphere. 1-(2-Methoxyphenyl)ethanone (6) (0.50 g, 3.33 mmol) in CHCl3 (10.0 mL) was slowly added to it and then the mixture was refluxed for 8 h. After completion of the reaction, it was cooled to room temperature, filtered through Celite® pad, and washed with EtOAc (20 mL). The filtrate was concentrated under reduced pressure. The crude was puri- fied by column chromatography (EtOAc:hexane = 1:4) to afford the pure product 7a (0.73 g, 96percent) as brown liquid. Rf = 0.43 (EtOAc/hexane = 1/4); 1 H NMR (300 MHz, CDCl3): δ 7.81 (1H, dd, J = 7.8, 1.8 Hz), 7.52 (1H, td, J = 7.8, 1.8 Hz), 7.05–6.96 (2H, m), 4.61 (2H, s), 3.94 (3H, s); 13C NMR (75 MHz, CDCl3): δ 192.3, 158.8, 134.9, 131.6, 124.9, 121.2, 111.7, 56.0, 38.0. |
83% | Stage #1: at 60℃; Stage #2: at 60℃; for 0.25 h; |
General procedure: The round-bottom flask containing acetophenone derivative 1, 10 (4 mmol) and PTSA (0.076 g,0.4 mmol) was heated to 60 °C to turn the reaction mixture into a paste and NBS (0.854 g, 4.8 mmol) thenadded slowly. After 15 min, the reaction mixture was cooled to room temperature and water (20 mL)added. The crude product was extracted with dichloromethane (2 x 20 mL), dried over anhydrousNa2SO4 and purified by crystallization from n-hexane–dichloromethane to give pure product. 2-Methoxyphenacyl bromide (2): Yellow solid, soluble in acetone, dichloromethane, chloroform, insolublein water; yield 83percent; m.p.: 43–45 °C; 1H-NMR (500 MHz, CDCl3) (δ, ppm): 7.78 (dd, 1H, J = 1.5,7.5 Hz, Ar–H), 7.51–7.47 (m, 1H, Ar–H), 7.02–6.96 (m, 2H, Ar–H), 4.57 (s, 2H, CH2), 3.93 (s, 3H, OCH3).This result showed consistency with the data in literature [26]. |
330 g | With bromine In acetonitrile at 20 - 25℃; for 4 h; | 1 -(2-methoxyphenyl)ethan-1 -one 2-bromo-1 - MW: 150.17 (2-methoxyphenyl)ethan-1-one MW: 229.07 [00242] l-(2-methoxyphenyl)ethanone, 1.1, (300 g, 1.0 eq) was added to a reactor containing acetonitrile (1.2 L, 4.0 V). Br2 (319.62 g, 1.0 eq) was added by cooling the reaction to below 25°C. The reaction mixture was stirred for 4 h at 20-25 °C and sampled for IPC until the content of l-(2-methoxyphenyl)ethanone was 6.5percent. NaHSCb (600 ml, 2V) was added to quench the reaction and then stirred for an additional 0.5h at 20-25°C. Product was extracted with methyl tert-butyl ether (600 ml, 2V), three times, to yield a black oil (418 g, crude), which was purified using a column to yield 330 g of 2-bromo-l-(2-methoxyphenyl)ethan-l-one, 1.2, as an off-white solid (98percent purity). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
31% | With bromine In diethyl ether at 20℃; for 0.5 h; | To a stirred solution of 2-methoxyacetophenone (10 g, 67 mmol) in diethyl ether (100 mL) was added dropwise bromine (10.6 g, 3.4 mL, 67 mmol) while the temperature was kept below 30 °C. The mixture was stirred at room temperature for 30 min, and then was evaporated to dryness to give the product,which was purified by distillation at 170 °C to give the product (4.77 g, 31percent) as colourless crystals; mp41–44 °C (lit.,34 40–44 °C); 1H NMR δ 7.84–7.81 (m, 1H, H-6), 7.55–7.49 (m, 1H, H-4), 7.06–6.98 (m,2H, H-3 and 5), 4.61 (s, 2H, CH2Br), 3.95 (s, 3H, OMe). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88% | Stage #1: With hexamethylenetetramine In diethyl ether at 20℃; for 12 h; Stage #2: With hydrogenchloride; water In ethanol for 3 h; Reflux |
General procedure: To a stirred solution of 2-methoxyphenacyl bromide (7a)/phenacyl bromide (7b) (1 mmol, 1 equiv) in diethyl ether (13 mL) was added hexamethylenetetramine (1 mmol, 1 equiv) all at once and the mixture was stirred for 12 h at room temperature (solid formation observed). The resulting solid was filtered, washed with diethyl ether (15 mL), and dried under reduced pressure to afford the quaternary salt, which was next placed in a two-necked round-bottomed flask fitted with reflux condenser and EtOH (22 mL) was added to it. Concentrated HCl (0.6 mL) was added to it and the mixture was refluxed for 3 h (solid formed). After cooling to room temperature, the solid was filtered, washed with EtOH (20 mL), and dried under vacuum to afford pure 2- methoxybenzoylmethylammonium chloride (8a)/benzoylmethylammonium chloride (8b) salt. 2-Amino-1-(2-methoxyphenyl)ethanone hydrochloride (8a): Yield: 88percent; brown solid; mp 102–104C; 1 H NMR (300 MHz, CDCl3): δ 7.26 (1H, d, J = 8.7 Hz), 7.11 (1H, t, J = 7.2 Hz), 4.33 (2H, q, J = 5.4 Hz), 3.94 (3H, s); 13C NMR (75 MHz, CDCl3): δ 192.1, 159.6, 135.9, 130.0, 120.7, 112.9, 56.1, 48.7. |
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