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[ CAS No. 61367-62-2 ] {[proInfo.proName]}

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Chemical Structure| 61367-62-2
Chemical Structure| 61367-62-2
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Product Details of [ 61367-62-2 ]

CAS No. :61367-62-2 MDL No. :MFCD06658150
Formula : C9H11BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :TYICCDYGCBAFCB-UHFFFAOYSA-N
M.W : 247.09 Pubchem ID :11149289
Synonyms :

Calculated chemistry of [ 61367-62-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.25
TPSA : 38.69 ?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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.538 mg/ml ; 0.00218 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.38 mg/ml ; 0.00559 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.113 mg/ml ; 0.000456 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 61367-62-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61367-62-2 ]

* 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 [ 61367-62-2 ]

[ 61367-62-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 61367-62-2 ]
  • [ 61367-63-3 ]
YieldReaction ConditionsOperation in experiment
93% With tetrachloromethane; triphenylphosphine; for 0.75h;Inert atmosphere; Reflux; To a stirred solution of<strong>[61367-62-2]4-bromo-3,5-dimethoxyphenylmethanol</strong> (12) (4.74 g, 19.2 mmol) in anhydrous carbon tetrachloride(200 mL) at room temperature under an argon atmosphere was added triphenylphosphine (11.6 g,42.2 mmol). The reaction mixture was refluxed for 45 min and then cooled to room temperature withspontaneous precipitation of triphenylphosphine oxide. To this suspension was added anhydroushexane, the white precipitate was filtered o, washed with hexane, and the combined filtrate wasevaporated under reduced pressure. The residue purified by flash column chromatography on silicagel (20% diethyl ether in petroleum ether) to give compound 13 (4.74 g, 93% yield) as a colorless oilwhich crystallized on standing. mp 65-67 C (lit [44]. mp 69 C); 1H NMR (500 MHz, CDCl3) 6.60 (s,2H, 2-H, 6-H), 4.55 (s, 2H, -CH2Cl), 3.92 (s, 6H, OMe). The <strong>[61367-62-2]4-bromo-3,5-dimethoxyphenylmethanol</strong>(12) was synthesized in two steps from commercially available 4-bromo-3,5-dihydroxybenzoic acid(10), following previously reported procedures [43].
With methanesulfonyl chloride; triethylamine; In dichloromethane; at 10 - 35℃; for 14h; To a mixture of <strong>[61367-62-2](4-bromo-3,5-dimethoxyphenyl)methanol</strong> (10.0 g, 40.6 mmol) and dichloromethane (100 mL) were added triethylamine (12.4 mL, 89.3 mmol) and methanesulfonyl chloride (3.46 mL, 44.7 mmol) in that order while cooling on ice, and the mixture was stirred at room temperature for 14 hours. Water was added to the mixture, and then ethyl acetate was added. After thoroughly shaking the mixture, the organic layer was separated and the organic layer was washed with brine and dried over anhydrous magnesium sulfate. The mixture was filtered, and then the solvent in the filtrate was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (mixture of n-heptane and ethyl acetate: n-heptane/ethyl acetate=4/1) to obtain the title compound (2.47 g, 9.30 mmol). 1H-NMR (CDCl3) delta: 3.92 (s, 6H), 4.55 (s, 2H), 6.60 (s, 2H).
With methanesulfonyl chloride; triethylamine; In dichloromethane; at 20℃; for 14h;Cooling with ice; Production Example 14-22-Bromo-5-(chloromethyl)-1,3-dimethoxybenzene To a mixture of <strong>[61367-62-2](4-bromo-3,5-dimethoxyphenyl)methanol</strong> (10.0 g, 40.6 mmol) and dichloromethane (100 mL) were added triethylamine (12.4 mL, 89.3 mmol) and methanesulfonyl chloride (3.46 mL, 44.7 mmol) in this order while cooling on ice, and the mixture was stirred at room temperature for 14 hours. To the mixture was added water, and then ethyl acetate was added. After thoroughly shaking the mixture, the organic layer was separated, and the organic layer was washed with brine and dried over anhydrous magnesium sulfate. The mixture was filtered, and then the solvent in the filtrate was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (a mixed solvent of n-heptane and ethyl acetate: n-heptane/ethyl acetate=4/1) to obtain the title compound (2.47 g, 9.30 mmol).1H-NMR (CDCl3) delta: 3.92 (s, 6H), 4.55 (s, 2H), 6.60 (s, 2H).
  • 2
  • [ 26050-64-6 ]
  • [ 61367-62-2 ]
YieldReaction ConditionsOperation in experiment
90% With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 8.25h;Inert atmosphere; A solution of LiAlH4 (4.43 g, 0.12 mol) in freshly distilled dry THF (45 mL) was added dropwise to a stirred solution of ester 4 (5.48 g, 0.02 mol) in THF (80 mL). The reaction mixture was stirred at 0 C for 15 min, left out to reach the ambient conditions and stirred for 8 h. On completion the reaction mixture was treated with a saturated ammonium chloride solution (140 mL), stirred for 1 h, acidified with dilute hydrochloric acid and extracted with ethyl acetate (3*25 mL). The extract was dried, evaporated, and product was recrystallized with petroleum ether to afford 4-bromo-3,5-dimethoxybenzyl alcohol 5 as colorless prisms. (4.42 g, 90%) Rf=0.35; Mp 96-97 C (lit. 34a 100-102 C); IR (KBr) numax: 3362 (O-H), 3024 (C=C-H), 1574 (C=C) cm-1; 1H NMR (300 MHz, CDCl3) delta 6.50 (2H, s, H-2, H-6), 4.57 (2H, s, ArCH2), 3.75 (6H, s, OCH3), 2.48 (1H, s, OH) ppm. 13C NMR delta (CDCl3): 158.3 (C-3, 5), 142.7 (C-1), 121.7 (C-4), 112.5 (C-2, 6), 63.3 (OCH3), 62.0 (OCH3), 42.1 (CH2) ppm. Anal. Calcd for C9H11BrO3: C, 43.70; H, 4.48; Found: C, 43.70; H, 4.24; GC-MS m/z 245.9, 247.9.
85% (b) 4-Bromo-3,5-dimethoxybenzyl alcohol This material was synthesised from methyl 4-bromo-3,5-dimethoxybenzoate obtained above in 85% yield by the same method as described in example 1(b). 1H-NMR (CDCl3, ppm): 61.95 (s, 1H), 3.93 (s, 6H), 4.69 (s, 2H), 6.61 (s, 2H).
To a solution of calcium chloride (46.5 kg) in ethanol (336 L) were added tetrahydrofuran (672 L) and methyl 4-bromo-3,5-dimethoxybenzoate (96.0 kg) to obtain a suspension. To the suspension was added sodium borohydride (31.7 kg) by portions at room temperature, and the mixture was stirred for about 9 hours at temperature of room temperature to 45C. The reaction mixture was added dropwise to aqueous HCl solution and stirred for about 16 hours at room temperature. Organic solvent was removed in vacuo, and water (1440 L) was added to the residue and stirred for 1 hour at 50C. After cooling, the crystalline precipitates were collected by filtration and dried to yield 4-bromo-3,5-dimethoxybenzyl alcohol (83.3 kg) as colorless crystals. MS (m/z): 249 (M++2), 247 (M+), M.p. 100-102 C.
Production Example 11; (4-Bromo-3,5-dimethoxyphenyl)methanol; To a solution of methyl 4-bromo-3,5-dimethoxybenzoate (133.2 g) in tetrahydrofuran (500 mL) was added lithium borohydride (20.8 g) slowly at room temperature, and the mixture was further stirred for 3 hours under reflux with heating. The reaction mixture was cooled down to room temperature, and ice water (1.5 L) and ethyl acetate (1.2 L) were added, and extraction with ethyl acetate was performed. The resultant organic layer was washed with saturated saline, and dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure, to obtain 118.8 g of a title compound as white solid.
With lithium borohydride; In tetrahydrofuran; at 20℃; for 3h;Heating / reflux; [0539] Lithium borohydride (20.8 g) was slowly added to a solution of methyl 4-bromo-3,5-dimethoxybenzoate (133.2 g) in tetrahydrofuran (500 mL) at room temperature, and the mixture was stirred for 3 hours while heating to reflux. The reaction mixture was cooled to room temperature, ice water (1.5 L) was added, and then ethyl acetate (1.2 L) was further added for extraction. The obtained organic extract was washed with brine and dried over anhydrous magnesium sulfate, and the solvent was evaporated under reduced pressure to afford the title compound (118.8 g) as a white solid.

  • 3
  • [ 705-76-0 ]
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  • [ 74726-76-4 ]
  • 5
  • [ 110-87-2 ]
  • [ 61367-62-2 ]
  • [ 500711-36-4 ]
YieldReaction ConditionsOperation in experiment
With toluene-4-sulfonic acid; In tetrahydrofuran; at 20℃; for 13.3h;Inert atmosphere;Product distribution / selectivity; (4-Bromo-3,5-dimethoxyphenyl)methanol (2.11 g) was dissolved in tetrahydrofuran (8.3 mL), and subsequently 3,4-dihydro-2H-pyran (1.56 mL) and p-toluenesulfonic acid monohydrate (0.16 g) were added thereto. The mixture was stirred for 13.3 hours at room temperature under a nitrogen atmosphere. Tetrahydrofuran (5 mL) was added thereto, and then a 2.77 M n-butyllithium-hexane solution (3.3 mL) was added dropwise thereto at an internal temperature of -76.7 to -61.3°C. Three minutes after the dropwise addition, 5 mL of tetrahydrofuran was further added, and the mixture was stirred for 53 minutes in a dry ice-acetone bath. Triisopropyl borate (2.4 mL) was added dropwise thereto at an internal temperature of -76.4 to -68.7°C, and the mixture was stirred for 30 minutes at the same temperature, and then stirred for one hour at room temperature. 10 mL of 1 N hydrochloric acid was added thereto, and the mixture was stirred for 2.5 hours at room temperature. 5 N hydrochloric acid (6 mL) was added thereto, and the mixture was stirred for 2. 7 hours at the same temperature. The reaction system was left to stand still, and the lower layer was obtained by partition. A 2 N aqueous solution of sodium hydroxide was added to the lower layer to adjust to pH 7 to 8. The upper layer was extracted two times with a 2 N aqueous solution of sodium hydroxide (5 mL each), and the extracts were combined with this liquid. The obtained alkaline extracted layer was washed with t-butyl methyl ether (20 mL), and then was adjusted to pH = 2 to 3 with 5 N hydrochloric acid. The extracted layer was subjected to extraction four times with ethyl acetate (20 mL each). The combined ethyl acetate extracted layer was washed with 10 mL of saturated brine, and was dried over anhydrous magnesium sulfate. The residue was dried under reduced pressure at 45°C, and was dried in a vacuum at room temperature, to obtain 909 mg (yield 50.2percent) of the target product. 1H-NMR (CDCl3): delta: 3.92 (s, 6H), 4.73 (s, 2H), 6. 61 (dd, J= 6.8, 1.2 Hz, 1H), 6.65 (s, 2H), 7.19 (s, 2H).
  • 6
  • [ 56518-42-4 ]
  • [ 61367-62-2 ]
YieldReaction ConditionsOperation in experiment
100% With dimethylsulfide borane complex; In tetrahydrofuran; at 20 - 40℃; To an oven dried round bottom flask was added 4-bromo-3,5-dimethoxybenzoic acid (Compound 8, 2 g, 7.66 mmol) and anhydrous tetrahydrofuran (24 mL). Borane dimethylsulfide complex (7.6 mL of 2M in tetrahydrofuran, 15.3 mmol) was added drop-wise at room temperature. The reaction was heated overnight at 40 °C. The reaction was quenched using hydrochloric acid (IN) and partitioned between ethyl acetate and water. The organic layer was washed using brine, dried with sodium sulfate, filtered and concentrated in vacuo. (0421) Product, (4-bromo-3,5-dimethoxyphenyl)methanol, (compound 10, 1.89 g, quantitative yield) was isolated as a white solid. LC-MS: tR=1.748 min; m/z=229.0, 231.0 (dehydration). 1H NMR (400 MHz, DMSO-d6) delta ppm 6.71 (s, 2 H) 4.49 (s, 2 H) 3.82 (s, 6 H).
With dimethylsulfide borane complex; In tetrahydrofuran; for 1h;Reflux; To a mixture of 4-bromo-3,5-dimethoxybenzoic acid (50.0 g, 192 mmol) and THF (1 L) was added borane-methyl sulfide (27.1 mL, 286 mmol) while cooling on ice, and the mixture was heated to reflux for 1 hour. Water was slowly added to the mixture while cooling on ice, and then the solvent in the mixture was distilled off under reduced pressure. Water and ethyl acetate were added to the residue. After thoroughly shaking the mixture, the organic layer was separated and the organic layer was washed with brine and dried over anhydrous magnesium sulfate. The mixture was then filtered, and the solvent in the filtrate was distilled off under reduced pressure to obtain the title compound (47.3 g, 191 mmol). 1H-NMR (CDCl3) delta: 1.80 (s, 1H), 3.91 (s, 6H), 4.68 (s, 2H), 6.60 (s, 2H).
Production Example 14-1(4-Bromo-3,5-dimethoxyphenyl)methanol To a mixture of 4-bromo-3,5-dimethoxybenzoic acid (50.0 g, 192 mmol) and THF (1 L) was added borane methyl sulfide (27.1 mL, 286 mmol) while cooling on ice, and the mixture was heated to reflux for one hour. Water was gradually added to the mixture while cooling on ice, and the solvent in the mixture was then distilled off under reduced pressure. To the residue, water and ethyl acetate were added. After thoroughly shaking the mixture, the organic layer was separated, and the organic layer was washed with brine and dried over anhydrous magnesium sulfate. The mixture was filtered, and then the solvent in the filtrate was distilled off under reduced pressure to obtain the title compound (47.3 g, 191 mmol).1H-NMR (CDCl3) delta: 1.80 (s, 1H), 3.91 (s, 6H), 4.68 (s, 2H), 6.60 (s, 2H).
3.0g With borane-THF; In tetrahydrofuran; at 0℃; for 1h;Reflux; 4-bromo-3,5-dimethoxy - benzoic acid (4.0 g, 15 mmol) was dissolved in tetrahydrofuran (50 mL), borane-tetrahydrofuran complex 1 M tetrahydrofuran solution (23 mL, 23mmol) were added at 0 , heating under reflux for 1 hour and the mixture was stirred. The reaction was quenched with water at 0 , and concentrated under reduced pressure. The resulting residue water, Soshi ethyl acetate added thereto to and the organic phase was washed with saturated aqueous sodium chloride solution. The organic phase to give the title compound (3.0 g) by drying under reduced pressure and concentrated over anhydrous sodium sulfate.

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