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[ CAS No. 2417-72-3 ] {[proInfo.proName]}

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Chemical Structure| 2417-72-3
Chemical Structure| 2417-72-3
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Product Details of [ 2417-72-3 ]

CAS No. :2417-72-3 MDL No. :MFCD00032453
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NLWBJPPMPLPZIE-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :256687
Synonyms :

Calculated chemistry of [ 2417-72-3 ]      Expand+

Physicochemical Properties

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 : 50.56
TPSA : 26.3 ?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) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 2.89
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.128 mg/ml ; 0.000559 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.181 mg/ml ; 0.00079 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0419 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2417-72-3 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:2923
Hazard Statements:H311-H314-H317-H334-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2417-72-3 ]

* 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 [ 2417-72-3 ]

[ 2417-72-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2417-72-3 ]
  • [ 71831-21-5 ]
YieldReaction ConditionsOperation in experiment
100% With diisobutylaluminium hydride; In tetrahydrofuran; dichloromethane; 4-Bromomethylbenzyl alcohol To a solution of methyl 4-bromomethylbenzoate (5.73 g, 25 mmol) in dry CH2Cl2 (150 mL) cooled to -78° C. with stirring under nitrogen was added dropwise a solution of DIBAL-H (82.5 mL, 1.0 M solution in THF). Stirring was continued for 1.5 h at -78° C., and the reaction mixture was then allowed to warm to 0° C. and quenched with H2O. The organic layer was separated and the aqueous was extracted with CH2Cl2 (2*100 mL). The combined organic extracts were dried (MgSO4) and evaporated to give the desired alcohol (5.0 g, 100percent) as a white solid: 1H NMR (CDCl3) delta1.84 (br, 1H), 4.49 (s, 2H), 4.67 (s, 2H), 7.33 (d, 2H, J=8.2 Hz), 7.38 (d, 2H, J=8.2 Hz).
100% With diisobutylaluminium hydride; In tetrahydrofuran; dichloromethane; 4-Bromomethylbenzyl Alcohol To a solution of methyl 4-bromomethylbenzoate (5.73 g, 25 mmol) in dry CH2Cl2 (150 mL) cooled to -78° C. with stirring under nitrogen was added dropwise a solution of DIBAL-H (82.5 mL, 1.0 M solution in THF). Stirring was continued for 1.5 h at -78° C., and the reaction mixture was then allowed to warm to 0° C. and quenched with H2O. The organic layer was separated and the aqueous was extracted with CH2Cl2 (2*100 mL). The combined organic extracts were dried (MgSO4) and evaporated to give the desired alcohol (5.0 g, 100percent) as a white solid: 1H NMR (CDCl3) delta 1.84 (br, 1H), 4.49 (s, 2H), 4.67 (s, 2H), 7.33 (d, 2H, J=8.2 Hz), 7.38 (d, 2H, J=8.2 Hz).
100% With diisobutylaluminium hydride; In tetrahydrofuran; dichloromethane; at -78℃; for 1.5h;Inert atmosphere; General procedure: 4.1.57 4-Bromomethylbenzyl alcohol (14) To a solution of methyl 4-bromomethylbenzoate 13 (3.09 g, 13 mmol) in dry CH2Cl2 (80 mL) cooled to -78 °C with stirring under nitrogen was added dropwise a solution of DIBAL-H (47 mL, 1.0 M solution in THF). Stirring was continued for 1.5 h at -78 °C, and the reaction mixture was then allowed to warm to 0 °C and quenched with H2O. The organic layer was separated and the aqueous was extracted with CH2Cl2. The combined organic extracts were dried over MgSO4 and evaporated to yield quantitatively the desired alcohol as a white solid. CAS: 71831-21-5.
90% Example 3Preparation of intermediate (Va where n=l and R= acetyl) 4-(4-acetyl-piperazin- 1 -yl-methy lpheny Dmethano 15.5 volumes of Toluene were loaded in a glass lined vessel under N2 and cooled down to -200C +/- 2°C.In a separate vessel, 1.5 kg of methyl-4-bromo-methylbenzoate were charged portion wise while stirring under N2 at room temperature to obtain a solution (solution B).19.8 liters (3.02 eq.) of a 1 M solution DIBAL-H/Toluene under N2 were added, cooling down the solution to -200C +/- 2°C and stirring.The solution B was loaded under N2 portion wise while maintaining the temperature in the range 0-150C (< 350C) by addition over about 1 hour.Reaction was monitored by HPLC when addition was completed. The mixture was cooled down to -200C +/- 2°C under stirring.8.8 volumes (2.02 eq.) of IM acq. HCl (cooled to 5°C +/- 2°C) were added drop wise under very slow stirring and maintaining the temperature below 300C (<35°C).Stirring was stopped and phases separated at 8°C +/- 2°C. Water phase was removed.5 volumes Of H2O were then charged, maintaining the temperature at 100C +/- 2°C, very slowly stirring was done for a further 10 minutes.Stirring was stopped and phases separated at 100C +/- 2°C, then removed. Washing with water and phase separation were repeated. <n="14"/>Toluene was removed by distillation under reduced pressure maintaining solution temperature at 35°C (< 400C) to obtain a white solid with yield equal to 90percent.The above solid is dissolved in 7 volumes of dichloromethane in a vessel under N2 stirring at 25°C for about 15 minutes. In a separate vessel, 1.05 kg of N-acetyl- piperazine were dissolved in 3 volumes of dichloromethane stirring at 25°C.Sodium bicarbonate was charged portion wise to the dichloromethane solution under stirring at 23°C +/- 2°C in about 10 minutes.N-acetyl-piperazine solution was loaded to dichlorometane-bicarbonate mixture under stirring at 300C +/- 2°C. The mixture was stirred at that temperature for 15 hours, monitoring the reaction by HPLC.The reaction mixture was cooled down at 23°C +/- 2°C.2 volumes of water were added under stirring at 25°C for about 15 minutes. Stirring was stopped and the phases were separated. Organic phases were separated.Organic phases were washed with water (2 x 2 volumes) under stirring for 15 minutes at 25°C. Water phases were collected and washed (2 x 3 volumes) with dichloromethane under stirring for 15 minutes at 25°C. Organic phases were removed, collected and dried over anhydrous sodium sulfate. The solid cake was washed with 2 volumes of dichloromethaneDichloromethane solution was concentrated (about 15 volumes at 400C under vacuum), subsequently 6 volumes of ethyl acetate were added.6 volumes of solvent were removed at 65°C.The solution was cooled down to 53°C in about 1 hour under slow stirring, then to 5°C +/- 2°C in about 2.5 hours under slow stirring to obtain crystallization of the material.The mixture was filtered at 5°C and the solid cake washed with 1 volume of ethyl acetate (cooled at 5°C).A second crop of material could be obtained from mother liquors by concentration and cooling. <n="15"/>The solid was dried in vacuo in oven (30°C+/-2°C) for about 15 hours.Average yield 70percent (wt) starting from methyl-4-bromo-methylbenzoate, average purity for this step (> 97percent) on 13 batches.
81% Preparation 36[4-(Bromomethyl)phenyl]methanolTo a solution of 4-bromomethyl-benzoic acid methyl ester (5 g, 21.82 mmol) in DCM (200 mL) is added DIBAL-H (1.0 M in hexane, 54.56 mL, 54.56 mmol) drop wise at -78° C. The reaction mixture is allowed to warm to room temperature and stirred for 16 hours. The reaction mixture is quenched with sodium potassium tartrate (10percent solution, 8 mL) and diluted with DCM (100 mL). The combined organic layer is washed with water (50 mL), brine (25 mL), dried over sodium sulfate, and evaporated to give the title compound as an off white solid (3.5 g, 81percent). 1H NMR (400 MHz, CDCl3) delta 7.23-7.21 (m, 2H), 7.4-7.3 (m, 2H), 4.5-4.3 (bs, 2H), 4.68 (s, 2H).
80% With diisobutylaluminium hydride; In dichloromethane; at -78℃; for 1.5h;Inert atmosphere; To a solution of methyl 4-(bromomethyl)benzoate (2.3 g, 0.01 mol) in dry DCM (80 mL) was added DIBAL- H (22 mL, 0.03 mol) at -78 °C under N2. The mixture was stirred at -78 °C for 1.5 h. The reaction mixture was quenched by careful addition of H2O (50 mL), and then extracted with DCM (100 mL X 3). The combined organic layers were dried over anhydrous sodium sulfate and concentrated to afford (4- (bromomethyl)phe
With diisobutylaluminium hydride; In dichloromethane; at -78℃; for 5h;Inert atmosphere; Methyl 4-(bromomethyl)benzoate (5.0 g) and MC (20 ml) were loaded in a 1 L flask in nitrogen atmosphere, followed by stirring for dissolving them. Then, 70 ml of DIBAL-H was slowly added thereto at ?78° C., followed by stifling for 5 hours. Upon completion of the reaction, the mixture was cooled down to 0° C. and distilled water was slowly added thereto, followed by extraction using MC. The extracted organic layer was dried under reduced pressure to give the target compound. (0249) 1H NMR (400 MHz, CDCl3): delta 7.42 (2H, d), 7.38 (2H, d), 4.73 (2H, s), 4.52 (2H, m).
With diisobutylaluminium hydride; In dichloromethane; at 0 - 20℃; for 1h; To a solution of methyl 4-(bromomethyl)benzoate 17(4.36 mmol) in anhydrous DCM (10 mL), DIBAL-H (10.9 mmol) wasadded at 0 °C and then the solution was stirred at ambient temperaturefor 1 h. The reaction mixture was quenched with NH4Clsolution, diluted with DCM, filtered through celite bed and then thebed was washed with DCM. The organic layer was washed withbrine solution, dried over anhydrous Na2SO4, filtered and evaporatedunder reduced pressure to afford tittle compound 17a, whichwas used for the next step without further purification. Yield 75percent;White solid; 1H NMR (300 MHz, CDCl3) delta 7.32-7.45 (m, 4H), 4.71 (d,J 5.87 Hz, 2H), 4.51 (s, 2H), 1.69 (t, J 5.91 Hz, 1H).

  • 2
  • [ 2417-72-3 ]
  • [ 201230-82-2 ]
  • [ 22744-12-3 ]
  • 3
  • [ 2417-72-3 ]
  • [ 402-17-5 ]
  • [ 907587-46-6 ]
  • 4
  • [ 6374-91-0 ]
  • [ 2417-72-3 ]
  • 4-[(5,7-dibromo-2,3-dihydro-2,3-dioxo-1H-indol-1-yl)methyl]benzoic acid methyl ester [ No CAS ]
  • 6
  • [ 64-18-6 ]
  • [ 2417-72-3 ]
  • [ 201230-82-2 ]
  • [ 22744-12-3 ]
YieldReaction ConditionsOperation in experiment
25% With potassium iodide;chloro(1,5-cyclooctadiene)rhodium(I) dimer; at 75℃; Example 12: 4-[l-(5-Benzo[6]thien-2-yl-2,4-dimethoxy-benzoyl)-vinyl]-benzoic acid methyl ester[0270] Ex-12 A: 4-Bromomethyl-benzoic acid methyl ester (2.5 g, 10.91 mmol), potassium iodide (91 mg, 0.55 mmol) and chloro (1,5-cyclooctadiene) rhodium (I) dimer (540 mg, 1.1 mmol) were suspended in formic acid (20 mL). The reaction was flushed with nitrogen and then heated to 75 0C under an atmosphere of carbon monoxide. After aging overnight, the reaction was concentrated to dryness, diluted with EtOAc and washed with 1 N HCl. The organic layer was extracted with saturated NaHCO3 and the resulting aqueous was acidified with HCl and then extracted with EtOAC. The organic layer was dried with MgSO4 and concentrated onto silica gel. The crude was purified by silica gel chromatography (10% MeOH in CH2Cl2) to afford 0.53 g (25% yield) of desired 4-carboxymethyl-benzoic acid methyl ester. 1H-NMR (CDCl3) delta 8.01 (d, J = 7.9 Hz, 2H), 7.36 (d, J= 7.9 Hz, 2H), 3.91 (s, 3H), 3.71 (s, 2H).
  • 7
  • [ 2417-72-3 ]
  • [ 333986-70-2 ]
YieldReaction ConditionsOperation in experiment
REFERENCE EXAMPLE 81 Methyl 4-(4-Piperidinylmethyl)benzoate Hydrochloride By a similar manner to Reference Example 3-1, the titled compound was synthesised by using methyl 4-(bromomethyl)benzoate. 1H NMR (DMSO-d6) delta 1.28-1.84 (5H, m), 2.62 (2H, d, J=7.0Hz), 2.70-2.83 (2H, m), 3.18-3.24 (2H, m), 3.84 (3H, s), 7.34 (2H, d, J=8.2Hz), 7.90 (2H, d, J=8.2Hz), 8.95 (2H, br s).
  • 8
  • sodium potassium tartrate tetrahydrate [ No CAS ]
  • [ 2417-72-3 ]
  • [ 71831-21-5 ]
YieldReaction ConditionsOperation in experiment
With diisobutylaluminium hydride; In toluene; EXAMPLE 4 Preparation of (Z)-5-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxymethyl)]phenyl]methylene]-2-thioxo-4-thiazolidinone Under a nitrogen atmosphere a three-neck round bottom flask was charged with methyl (4-bromomethyl)benzoate (10.0 g, 43.6 mmol) dissolved in 100 ml of toluene. The colorless solution was cooled to -70° C. After cooling, diisobutylaluminum hydride (100 mmol dissolved in 100 ml of toluene) was added dropwise at a rate such that the internal temperature of the reaction mixture never exceeded -65° C., resulting in the production of an orange-yellow color, followed by clarification of the solution. The progress of the reaction was monitored by thin layer chromatography. The reaction was quenched by the addition of methanol and was then poured into a solution of potassium sodium tartrate tetrahydrate (Rochelle's salt). The solution was diluted with diethyl ether and stirred vigorously for about thirty minutes. After separation the organic phase was washed with brine, dried over magnesium sulfate, and concentrated in vacuo to yield 9.0 g of 4-bromomethylbenzyl alcohol as a white crystalline solid.
25.5 g (58.3%) With diisobutylaluminium hydride; In methanol; hexane; water; ethyl acetate; toluene; Preparation of 4-(bromomethyl)benzaldehyde In a 5 lier three-neck flask under a nitrogen atmosphere methyl 4-(bromomethyl)benzoate (49.86 g, 217.7 mmol) was dissolved in 700 ml of toluene. The stirring solution was cooled via dry ice/acetone bath to an internal temperature of -78° C. before the dropwise addition of diisobutylaluminum hydride (600 ml of a 1.0M solution in toluene). The DIBAH was added at such a rate that the internal temperature never exceeded -70° C. The progress of the reaction was monitored by thin layer chromatography (silica; 10percent ethyl acetate in hexane). To the stirring reaction mixture was slowly added 250 ml of methanol. The reaction mixture was then removed from the ice bath and allowed to warm to room temperature. To this reaction mixture was then added water (500 ml), sodium potassium tartrate tetrahydrate (280 g) and ether (1.5 L) and the reaction was stirred at room temperature overnight. The phases were then separated and the aqueous fraction was extracted with ether (750 ml). The combined organic phases were washed with water (300 ml), followed by a wash with brine (300 ml) and then dried over magnesium sulfate. The solvents were removed in vacuo to yield 41.6 grams of white solid which was then dissolved in hot ether and then filtered. The ether filtrate was concentrated to about 250 ml on a steam bath and then solwly diluted with hexane to a final volume of about 350 ml. After another filtration, the filtrate was permitted to cool to room temperature. The crystals which formed during the cooling period were collected and dried to yield 25.5 g (58.3percent) of 4-bromomethylbenzyl alcohol as a crystalline solid.
  • 9
  • [ 2417-72-3 ]
  • [ 4877-80-9 ]
  • [ 1325232-69-6 ]
YieldReaction ConditionsOperation in experiment
72% <strong>[4877-80-9]2,3,6,7,10,11-hexahydroxytriphenylene</strong> 1 (HHTP) was prepared according to the reported procedure [34]. To give compounds 2, 3 and 4, th e mixture of HHTP (1 mmol) and K2CO3 (8 mmol) in 50.0 mL of dry acetone was refluxed for 1 h. Then, ethyl bromoacetate, methyl 5-bromovalerate or methyl (4-bromomethyl)benzoate (8 mmol) upon this solution were added and refluxed for 24 h. The reactionwas monitored by TLC. The resulting solutionwas allowed to warm up to room temperature. At the end of the reaction, the reaction mixture was filtered and the organic layer was removed under reduced pressure. The observed solid product was dissolved in CHCl3 and washed twice with 0.2 N HCl and water. The combined organic phase was dried over Na2SO4 filtered, andconcentrated under reduced pressure to afford the desired pure product (2, 3 and 4).
  • 10
  • [ 2417-72-3 ]
  • [ 90-02-8 ]
  • [ 351335-29-0 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate; sodium iodide; In N,N-dimethyl-formamide; at 80℃; for 0.166667h;Microwave irradiation; General procedure: A microwave vial was charged with bromomethylbenzene derivative (0.4 mmol, 1 equiv), appropriated phenol derivative (0.44 mmol, 1.1 equiv), K2C03 (0.8 mmol, 2equiv), few crystals of Nal and dimethylformamide (DMF) (1 .4 mL). The reaction mixture was heatedunder microwave irradiation at 80C for 10 minutes. Then, resulted mixture was poured into water and extracted with ethyl acetate. Combined organic phases were washed with brine, dried over Mg504 and concentrated under vacuum. The residue was purified by column chromatography on silica gel (CH2CI2/MeOH)
60% With potassium carbonate; potassium iodide; In ethyl acetate; at 70℃; for 5.0h; A suspension of 5, 15 or 28 (6.55mmol) and the corresponding benzaldehydes (6.55mmol) including potassium carbonate (13.10mmol), and potassium iodide (7.86mmol) was heated at 70C for 5h. The solvent was evaporated, the residue was dissolved in ethyl acetate (50mL), washed with saturated aqueous NaHCO3 solution (2×20mL), water (2×20mL), and brine (2×10mL), dried over Na2SO4, and concentrated under reduced pressure. The crude product was purified by flash column chromatography using ethyl acetate/ petroleum ether as an eluent. 4.2.5 Methyl 4-((2-formylphenoxy)methyl)benzoate (6) (white powder, yield 60%) 1H NMR (300MHz, CDCl3): delta 10.57 (s, 1H), 8.07 (d, J=8.43Hz, 2H), 7.86 (d, J=7.50Hz, 1H), 7.53 (d, J=8.43Hz, 2H), 7.76 (t, J=7.50Hz, 1H), 7.06 (t, J=7.50Hz, 1H), 7.01 (d, J=8.44Hz, 1H), 5.25 (s, 2H), 3.92 (s, 3H) ppm. 13C NMR (75.49MHz, CDCl3): delta 189.48, 166.68, 160.64, 141.18, 135.94, 130.03, 128.73, 126.85, 125.19, 121.31, 112.90, 69.76, 52.20ppm. MS (ESI, SQ), m/z (%):293.1 [M+Na]+.
  • 11
  • [ 56008-20-9 ]
  • [ 2417-72-3 ]
  • [ 1432509-59-5 ]
YieldReaction ConditionsOperation in experiment
34% Step 2. Synthesis of methyl 4-((3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-lH-indole-l-yl)methyl)benzoate [formula 6-3]3,6,6-trimethyl-6,7-dihydro-lH-indole-4(5H)-on [formula 6-2] (0.23 g, 1.29 mmol) was dissolved DMF. Thereto, NaH (0.062 g, 2.56 mmol) was added slowly at room temperature.After 5 minutes stirring, methyl 4-(bromethyl)benzoate was added and stirred at room temperature for 4 hours -After-the completion of reaction7the "reaction mixmfe^wa^ extracTed with ethyl acetate and saturated NH4C1 aqueous solution, the organic layer was dried over anhydrous MgS04 and filtered. Filtrate was concentrated under reduced pressure and purified by column chromatography (Si02; hexane/ethylacetate, 7/3) to yield the title compound as white solid (0.14 g, 34 %).
34% 3,6,6-trimethyl-6,7-dihydro-1H-indole-4(5H)-on [formula 6-2] (0.23 g, 1.29 mmol) was dissolved DMF. Thereto, NaH (0.062 g, 2.56 mmol) was added slowly at room temperature. After 5 minutes stirring, methyl 4-(bromethyl)benzoate was added and stirred at room temperature for 4 hours. After the completion of reaction, the reaction mixture was extracted with ethyl acetate and saturated NH4Cl aqueous solution, the organic layer was dried over anhydrous MgSO4 and filtered. Filtrate was concentrated under reduced pressure and purified by column chromatography (SiO2; hexane/ethylacetate, 7/3) to yield the title compound as white solid (0.14 g, 34%).
  • 12
  • [ 2417-72-3 ]
  • [ 33494-80-3 ]
  • methyl 4-(((di-tert-butoxyphosphoryl)oxy)methyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
30% With sodium iodide; In N,N-dimethyl-formamide; at 20℃; for 24h;Inert atmosphere; Methyl4-(bromomethyl)benzoate (1200 mg, 5.24 mmol), potassium di-tertbutylphosphate (1431 mg, 5.76 mmol) and sodium iodide (785 mg, 5.24 mmol) werecombined in DMF (3.00 mL) under nitrogen. The reaction mixture was stirred at roomtemperature for 24 h. The reaction mixture was diluted with ether, washed with 10percentLiCl solution and brine, then dried (MgS04), filtered and concentrated in vacuo. The10 residue was purified by silica gel chromatography (hexane/EtOAc) to provide Preparation55A (571 mg, 1.593 mmol, 30percent): 1H NMR (400MHz, CDCb) 8 8.03 (d, J=8.4 Hz, 2H),7.53-7.37 (m, 2H), 5.05 (d, J=7.5 Hz, 2H), 3.92 (s, 3H), 1.48 (d, J=0.4 Hz, 18H).
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; ;