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CAS No. : | 1646-53-3 | MDL No. : | MFCD00000070 |
Formula : | C10H13Br | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WJKBPTLQJXKEHC-UHFFFAOYSA-N |
M.W : | 213.11 | Pubchem ID : | 74240 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 0.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 54.01 |
TPSA : | 0.0 Ų |
GI absorption : | Low |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.71 cm/s |
Log Po/w (iLOGP) : | 2.77 |
Log Po/w (XLOGP3) : | 4.07 |
Log Po/w (WLOGP) : | 3.68 |
Log Po/w (MLOGP) : | 4.26 |
Log Po/w (SILICOS-IT) : | 4.38 |
Consensus Log Po/w : | 3.83 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.13 |
Solubility : | 0.0158 mg/ml ; 0.0000743 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.77 |
Solubility : | 0.0358 mg/ml ; 0.000168 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.8 |
Solubility : | 0.00334 mg/ml ; 0.0000157 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.44 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
75% | With aluminum (III) chloride; In dichloromethane; at 0 - 25℃; for 8h;Sealed tube; | To a solution of 1-bromo-2,3,5,6-tetramethyl benzene (1.25 g, 8.4 mmol) and acetyl chloride (660 μL, 9.3 mmol) in DCM (50 mL) was cooled in an ice bath. Then AlCl3 (1.4 g, 10.5 mmol) was added portion wise over 10 mins. The resulting mixture was warmed to RT and stirred for 8 h and then poured onto crushed ice (100 g). After the ice had melted, the layers were separated and the aqueous layer was extracted twice with CH2Cl2. The combined organics were washed with brine,dried in MgSO4, filtered and concentrated in vacuo. Purification by flash silica chromatography (eluent = 5% EtOAc in petroleum ether, 30 x 150 mm silica) gave the title compound as a cream solid (1.6 g, 75%), |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | aluminium trichloride; In hydrogenchloride; chloroform; Petroleum ether; benzene; | EXAMPLE 1 6-bromo-3-chloroacetyl-durene (II: R and R1 are H, R4 is 6-bromo-3-duryl, n=O, Y=Cl) To a suspension of 6.66 g of anhydrous aluminium trichloride in 30 ml of anhydrous chloroform, stirred at O/+5 C., 5.64 g of chloroacetyl chloride were added dropwise. The mixture so obtained was stirred until a clear solution was formed. Maintaining the temperature at O/+5 C., a solution of 10.65 g of 3-bromo-durene in 30 ml of chloroform was then added. When the addition was complete, the temperature was brought to 20-25 C.; then the mixture was heated for two hours at 40-45 C. At the end of the reaction, the mixture was poured in ice/hydrochloric acid and extracted with chloroform. A solution was obtained, which was washed with water to neutrality, dried on calcium chloride and evaporated to dryness. The crude product thus obtained was purified by silica gel column chromatography, using at first as eluant petroleum ether, then a mixture of petroleum ether and benzene. The 6-bromo-3-chloroacetyl-durene was crystallized from isopropanol, giving 8.4 g of white product, melting at 127-128 C. Yield 58%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
64% | With bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; at 20℃; for 24h;Inert atmosphere; | General procedure: Into a 50 mL round-bottomed flask were added Pd(PPh3)2Cl2 (0.17 g, 5 mol %) and 3-bromo-N,N-dimethylaniline (0.60 g, 3 mmol) under an argon atmosphere. Next, 10 mL of 5-(1,3-dioxolan-2-yl)-2-furanylzinc bromide (0.5 M in THF, 5 mmol) was added via a syringe. The resulting mixture was stirred at rt for 3.0 h. Quenched with saturated NH4Cl solution, then extracted with ethyl acetate (10 mL × 3). Washed with saturated Na2S2O3 solution and brine, then dried over anhydrous MgSO4. Purification by column chromatography on silica gel (20% ethyl acetate/80% heptane) afforded 3-(5-(1,3-dioxolan-2-yl)furan-2-yl)-N,N-dimethylaniline (1g, 0.71 g) in 92% isolated yield. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
66% | With bromine; In tetrachloromethane; for 28h;Reflux; | A solution of <strong>[1646-53-3]bromodurene</strong> 5[S3] (2.0 g, 9.4 mmol) in CCl4 (60 mL) was heated under reflux andirradiated with a 200 W filament lamp. Bromine (6.0 mL, 75.2 mmol) was slowly added to thesolution under stirring over a period of 1h, and then the reaction mixture was refluxed for 27 hunder irradiation. After cooling to room temperature, the reaction mixture was diluted withCH2Cl2 (50 mL). The solution was washed with sat. NaHCO3 aq. (30 mL), sat. NaHSO3 aq. (30mL), and brine (30 mL). The organic layer was dried over MgSO4, and the solvent wasremoved by evaporation. The crude product was recrystallized from CHCl3 to give the productas colorless crystals. Yield 4.23 g (66%); mp 135.5-136.5 C ; 1H NMR (C2D2Cl4, 400 MHz) 4.71 (4H, s), 6.92 (2H, s), 8.48 (1H, s); 13C NMR (C2D2Cl4, 100 MHz) 28.59, 35.33, 128.17,131.67, 133.82, 142.57; FAB MS, calcd for C10H779Br6 m/z 600.56, found: m/z 600.57[M-Br]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | To a stirred solution of 3-Bromo-1,2,4,5-tetramethylbenzene, 1 (5 gm, 23.5 mmol) in anhydrous THF (60 mL) at -78 C, n-BuLi (10 mL, 24.6 mml, 2M in hexane) solution was added dropwise. The reaction mixture was stirred at the same temperature for further 1 hr. Anhydrous dimethyl formamide (3.6 mL, 47.0 mmol) was added dropwise to the mixture at -78 C and stirred for 1 hr. The reaction mixture slowly warmed to 0 C and quenched with saturated aqueous solution of NH4Cl. The aqueous layer was extracted with ethyl acetate (3*100 mL) then organic layer was washed with saturated brine solution. The combined organic layer was dried over anhydrous Na2SO4, filtered, concentrated under reduced pressure. The crude reaction mixture was purified on silica gel column chromatography to obtainpure aldehyde (2.0 gm, 52%) and the analytical data was matched with literature reported data. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
35% | With lead dioxide; trifluoroacetic acid; In dichloromethane; at 20℃; for 3h; | General procedure: Compound 1a, 1b, 3a, 3b, 7a, or 7b, 0.57 mmol, was added with vigorous stirring at 20C to a solution of 0.2 mL (2.6 mmol) of trifluoroacetic acid in 3 mL of methylene chloride, 136 mg (0.57 mmol) of lead(IV) oxide was then added, and the mixture was stirred for 2-70 h. When the reaction was complete, the mixture was treated with water (50 mL) and extracted with chloroform (3 ×50 mL). The combined extracts were washed with water, a saturated aqueous solution of NaHCO3, and water again and dried over Na2SO4, and the solvent was distilled off. The residue was subjected to silica gel column chromatography using petroleum ether-ethyl acetate as eluent. Given below are the yields of the isolated compounds. |
Tags: 1646-53-3 synthesis path| 1646-53-3 SDS| 1646-53-3 COA| 1646-53-3 purity| 1646-53-3 application| 1646-53-3 NMR| 1646-53-3 COA| 1646-53-3 structure
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