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[ CAS No. 17715-69-4 ] {[proInfo.proName]}

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Chemical Structure| 17715-69-4
Chemical Structure| 17715-69-4
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Quality Control of [ 17715-69-4 ]

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Product Details of [ 17715-69-4 ]

CAS No. :17715-69-4 MDL No. :MFCD00009844
Formula : C8H9BrO2 Boiling Point : -
Linear Structure Formula :C6H3Br(OCH3)2 InChI Key :NIUZVSQOXJIHBL-UHFFFAOYSA-N
M.W : 217.06 Pubchem ID :87266
Synonyms :

Calculated chemistry of [ 17715-69-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.13
TPSA : 18.46 ?2

Pharmacokinetics

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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.182 mg/ml ; 0.000838 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.538 mg/ml ; 0.00248 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0668 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 17715-69-4 ]

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:

Application In Synthesis of [ 17715-69-4 ]

* 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.

  • Downstream synthetic route of [ 17715-69-4 ]

[ 17715-69-4 ] Synthesis Path-Downstream   1~14

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YieldReaction ConditionsOperation in experiment
610.2 mg With n-butyllithium; Triisopropyl borate; In tetrahydrofuran; hexane; at -78 - 20℃; for 2.66667h;Inert atmosphere; 576 μl of 1-bromo-2,4-dimethoxybenzene was dissolved in 5.8 ml of tetrahydrofuran and 3 ml of a 1.6 mol/l solution of n-butyllithium in hexane was added dropwise under an argon atmosphere at -78 C. Then, 1.1 ml of triisopropyl borate was added, followed by stirring at -78 C. for 40 minutes and then stirring at room temperature for 2 hours. To the reaction mixture were added 40 ml of water and 1 ml of 5N-hydrochloric acid, followed by extracting with 50 ml of ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate, subsequently the solvent was distilled off under reduced pressure, and purification using silica gel column chromatography (hexane:ethyl acetate=2:1) afforded 610.2 mg of the title compound. [0296] 1H-NMR (CDCl3); δ (ppm) 3.85 (3H, s), 3.89 (3H, s), 5.81 (2H, s), 6.46 (1H, s), 6.56 (1H, dd, J=2.0, 8.4 Hz), 7.77 (1H, d, J=8.4 Hz).
610.2 mg With n-butyllithium; Triisopropyl borate; In tetrahydrofuran; hexane; at -78 - 20℃; for 2.66667h;Inert atmosphere; 576 μl of 1-bromo-2,4-dimethoxybenzene was dissolved in 5.8 ml of tetrahydrofuran and 3 ml of a 1.6 mol/l solution of n-butyllithium in hexane was added dropwise under an argon atmosphere at -78C. Then, 1.1 ml of triisopropyl borate was added, followed by stirring at -78C for 40 minutes and then stirring at room temperature for 2 hours. To the reaction mixture were added 40 ml of water and 1 ml of 5N-hydrochloric acid, followed by extracting with 50 ml of ethyl acetate. The organic layer was dried over anhydrous magnesium sulfate, subsequently the solvent was distilled off under reduced pressure, and purification using silica gel column chromatography (hexane:ethyl acetate=2:1) afforded 610.2 mg of the title compound. 1H-NMR (CDCl3); δ (ppm) 3.85 (3H, s), 3.89 (3H, s), 5.81 (2H, s), 6.46 (1H, s), 6.56 (1H, dd, J=2.0, 8.4Hz), 7.77 (1H, d, J=8.4Hz).
  • 6
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  • [ 459-04-1 ]
  • [ 872990-99-3 ]
YieldReaction ConditionsOperation in experiment
30% With aluminum (III) chloride; In dichloromethane; at 3 - 8℃; for 0.416667h; Example 47: l-(5-Benzo[6]thien-2-yl-2,4-dimethoxy-phenyl)-2-(4-fluoro-phenyl)- propenone[0420] Ex-47A: l-Bromo-2,4-dimethoxybenzene (1.58 g, 7.27 mmol), 4-fluorophenyl acetyl chloride (1.00 mL, 7.42 mmol) and CH2Cl2 (20 mL) were sequentially charged into a clean reaction vessel and the resulting solution was cooled to 3 0C. AlCl3 (2.0 g, 15.0 mmol) was then added over 20 min and aged at 8 0C. After an additional 5 min, the reaction was poured into 75 mL cold H2O and extracted with EtOAc. The organic cut was washed with saturated NaHCO3, dried with MgSO4, filtered and concentracted to dryness. The crude product was dissolved in EtOAc and crystallized upon hexane addition. The product was filtered and then further purified by silica gel chromatography (20% EtOAc in hexanes) to afford 0.78 g (30% yield) of desired l-(5-bromo-2,4- dimethoxy-phenyl)-2-(4-fluoro-phenyl)-ethanone. 1H-NMR (CDCl3) δ 8.00 (s, IH), 7.13-7.18 (m, 2H), 6.95-7.01 (m, 2H), 6.44 (s, IH), 4.22 (s, 2H), 3.95 (s, 3H), 3.94 (s, 3H).
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YieldReaction ConditionsOperation in experiment
Add (4.23 g, 19.47 mmol) 1-bromo-2,4-dimethoxybenzene (CAS 17715-69-4) to an appropriately sized round bottom flask. Attach a rubber septum to seal the flask. Insert a needle into the septum as a vent and flush the round bottom flask with nitrogen for about 10 minutes. Add (80 mL) anhydrous ether (CAS 60-29-7), followed by the drop wise addition of n-butyllithium (CAS 109-72-8) in hexane (CAS 110-54-3) (1.6M, 12.2 mL). Stir the cloudy mixture for 10 minutes and keep the round bottom flask on ice. Dissolve (2.20 g, 9.74 mmol) of methyl 2,4,6-trimethoxybenzoate (CAS 29723-28-2) in about 20 ml of anhydrous ether (CAS 60-29-7) (more than 20 mL can be used if needed), and then add this drop wise to the reaction mixture. (0163) After the addition is complete, stir the reaction mixture for about 3 minutes longer. Pour the reaction mixture into a separatory funnel containing 5% NH4Cl (aq) (CAS 12125-02-9) (50 mL) and shake until a color change is observed (pale orange). The layers are allowed to separated, and dry the top ether layer with about 5 g anhydrous Na2SO4 (CAS 7757-82-6), filter, and rotovapped to dryness at 35-40 C. under 400 mbar. Place the crude oil of heptamethoxy red (yellow-orange in color) into the freezer. Yield is 3.1 g.
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  • C50H54N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
74.9% With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butylate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 100 - 108℃; for 8h;Inert atmosphere; The reaction route is as follows:A 250 mL three-necked flask was charged with 2.66 g (0.01 mol) of 1,1-bis (4-aminophenyl) cyclohexane, 9.75 g(0.045 mol) of 2,4-dimethoxybromobenzene, 5.60 g (0.05 mol) of potassium t-butoxide and 53.2 g of toluene. Nitrogen protection added0.366 g (4.0 × 10 -4 mol) of Pd 2 (dba) 3,0.232 g (8.0 × 10 -4 mol) (t-Bu) 3PH · BF 4,The temperature was raised to 100 C to 108 C and refluxed for 8 hours.Completed the reaction,The reaction solution was filtered,20g toluene leaching cake,The filtrate through a silica gel column,Decompression solvent was reddish brown viscous liquid.The above crude product was treated with THF,Toluene (mass ratio of 3: 3) recrystallization,6.1g white solid was obtained,Yield: 74.9%.
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YieldReaction ConditionsOperation in experiment
70% General procedure: To a solution in THF (4 mL) of DIPAB (863 mg, 7.5 mmol) and Mg (182 mg, 7.5 mmol) were added a PhMgBr 1M THF solution (375 μL, 375μmol) at room temperature. After 10 min, 30 mL of anhydrous THF were added followed by the arylbromide (5 mmol). The reaction mixture was cooled down to 0 C and quenched slowly with 7 mL of MeOH. After 1h, volatile were removed under reduced pressure and the resulting solid was dissolved in 1N HCl/MeOH (7/3). After 1h at room temperature, 100 mL of AcOEt were added, the organic phase was washed with 1N HCl (30 mL) and brine (3×30 mL). Organic phases were concentrated under reduced pressure yielding a solid which was recrystallized from H2O.
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