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Chemical Structure| 71831-21-5
Chemical Structure| 71831-21-5
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Product Details of [ 71831-21-5 ]

CAS No. :71831-21-5 MDL No. :MFCD08275218
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :RDHSYXFAOVTAEH-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :10330434
Synonyms :

Calculated chemistry of [ 71831-21-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.41
TPSA : 20.23 Ų

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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.616 mg/ml ; 0.00306 mol/l
Class : Soluble
Log S (Ali) : -1.81
Solubility : 3.09 mg/ml ; 0.0154 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0652 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 71831-21-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P261-P264-P270-P272-P273-P280-P301+P310+P330+P331-P303+P361+P353+P310-P304+P340+P310-P305+P351+P338+P310-P333+P313-P363-P391-P405-P501 UN#:3261
Hazard Statements:H302-H314-H317-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 71831-21-5 ]

* 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.

  • Upstream synthesis route of [ 71831-21-5 ]
  • Downstream synthetic route of [ 71831-21-5 ]

[ 71831-21-5 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 75232-02-9 ]
  • [ 1118-03-2 ]
  • [ 71831-21-5 ]
  • [ 61-82-5 ]
Reference: [1] Patent: US5264439, 1993, A,
  • 2
  • [ 71831-21-5 ]
  • [ 51359-78-5 ]
YieldReaction ConditionsOperation in experiment
63% With manganese(IV) oxide In dichloromethane for 64 h; [00218] Step 3 : A solution of [4-(bromomethyl)phenyl]methanol (5.1 g, 25.4 mmol) in DCM (56 mL) was treated with Mn02 (17.7 g, 203.0 mmol) and stirred for 16 h. Additional Mn02 was added (17.7 g, 203.0 mmol) and stirring continued for 48 h. The reaction was filtered through Celite and washed with DCM. The filtrate was concentrated in vacuo and purified by silica gel chromatography (0-50percent ethyl acetate/hexanes) to provide 4- (bromomethyl) benzaldehyde as a white solid (3.2 g, 63percent yield). *H NMR (400 MHz, DMSO-i3/4) δ 10.01 (s, 1H), 7.91 (d, J= 8.1 Hz, 2H), 7.67 (d, J= 8.1 Hz, 2H), 4.79 (s, 2H).
Reference: [1] Patent: WO2011/143426, 2011, A1, . Location in patent: Page/Page column 76-77
[2] Patent: US5747517, 1998, A,
[3] Patent: US5747517, 1998, A,
  • 3
  • [ 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) δ1.84 (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) δ 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 1.5 h; 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%
Stage #1: With diisobutylaluminium hydride In toluene at -20 - 35℃; for 1 h;
Stage #2: With hydrogenchloride; water In toluene at -20 - 35℃;
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%
Stage #1: With diisobutylaluminium hydride In hexane; dichloromethane at -78 - 20℃; for 16 h;
Stage #2: With water; Rochelle's salt In hexane; dichloromethane
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) δ 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 1.5 h; 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

Reference: [1] Patent: US6506770, 2003, B1,
[2] Patent: US6872714, 2005, B1,
[3] Journal of Medicinal Chemistry, 2010, vol. 53, # 3, p. 1250 - 1260
[4] European Journal of Medicinal Chemistry, 2015, vol. 104, p. 127 - 138
[5] Journal of Labelled Compounds and Radiopharmaceuticals, 2017, vol. 60, # 10, p. 466 - 480
[6] Patent: WO2008/125518, 2008, A2, . Location in patent: Page/Page column 12-14
[7] Patent: US2011/92531, 2011, A1, . Location in patent: Page/Page column 11
[8] Organic Letters, 2003, vol. 5, # 13, p. 2239 - 2242
[9] Patent: WO2015/103317, 2015, A1, . Location in patent: Page/Page column 196
[10] Tetrahedron, 1990, vol. 46, # 23, p. 7793 - 7802
[11] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 9, p. 3187 - 3200
[12] Patent: US2016/24063, 2016, A1, . Location in patent: Paragraph 0247-0249
[13] European Journal of Medicinal Chemistry, 2017, vol. 139, p. 290 - 304
  • 4
  • [ 6232-88-8 ]
  • [ 71831-21-5 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: With borane-THF In tetrahydrofuran at 0 - 20℃;
Stage #2: With methanol; water In tetrahydrofuran
[00217] Step 2: A solution of 4-(bromomethyl)benzoic acid (5.5 g, 25.6 mmol) in THF (30 mL) was cooled to 0 °C and treated with borane-THF solution (38.4 mL of 1 M, 38.4 mmol). The reaction mixture was allowed to warm to room temperature and then stirred for 2 h. The reaction was quenched with methanol followed by water and then concentrated under reduced pressure. The residue was partitioned between IN HC1 and ethyl acetate, and the organic layer washed with aHC03, water, and brine. The solution was dried over Na2S04, filtered, and concentrated in vacuo to provide [4-(bromomethyl)phenyl] methanol as a colorless solid (5.1 g, 99percent yield). XH NMR (400 MHz, CDC13) δ 7.39 (d, J= 8.1 Hz, 2H), 7.34 (d, J= 8.2 Hz, 2H), 4.69 (s, 2H), 4.50 (s, 2H), 1.73 - 1.62 (m, 1H).
94% With borane In tetrahydrofuran; ethyl acetate Step A
Preparation of 4-(bromomethyl)benzylalcohol
A suspension of 4-bromomethylbenzoic acid (5.04; 23.3 mmol) in THF (30 ml) was cooled to 0° C. and treated with borane/THF (35 mmol).
The ice bath was removed and the mixture was allowed to warm to room temperature and stirred for 1.5 hours.
The excess borane was quenched with MeOH, and then with water, and the reaction mixture was concentrated in vacuo.
The residue was dissolved in ethyl acetate and washed with 4percent HCl, water NaHCO3, brine, dried (MgSO4), filtered, concentrated in vacuo to afford 4.44 g (94percent) of the title compound.
1 H NMR: (300 MHz, CDCl3, ppm): 7.38 (q, 4H); 4.70 (s,2H); 4.51 (s,2H).
FAB MS: m/e=202 (M+H).
94% With borane In tetrahydrofuran; ethyl acetate Step A:
Preparation of 4-(bromomethyl)benzyl alcohol
A suspension of 4-bromomethylbenzoic acid (5.04 g, 23.3 mmol) in THF (30 mL) was cooled to 0° C. and treated with borane/THF (35 mmol).
The ice bath was removed and the mixture was allowed to warm to room temperature and stirred for 1.5 hours.
The excess borane was quenched first with MeOH, then with water.
The reaction mixture was then concentrated in vacuo and redissolved in ethyl acetate.
The ethyl acetate layer was washed with 5percent HCl, water, NaHCO3, brine, dried (MgSO4), filtered, and evaporated in vacuo to afford 4.44 g (94percent) of the titled product.
1 H NMR: (300 MHz, CDCl3,ppm): d 7.38 (q, 4H), 4.70 (s, 2H), 4.51 (s, 2H).
FAB MS: m/e 202 (M+1).
94% With borane In tetrahydrofuran; ethyl acetate Step A:
Preparation of 4-(bromomethyl)benzylalcohol
A suspension of 4-bromomethylbenzoic acid (5.04; 23.3 mmol) in THF (30 ml) was cooled to 0° C. and treated with borane/THF (35 mmol).
The ice bath was removed and the mixture was allowed to warm to room temperature and stirred for 1.5 hours.
The excess borane was quenched with MeOH, and then with water, and the reaction mixture was concentrated in vacuo.
The residue was dissolved in ethyl acetate and washed with 4percent HCl, water NaHCO3, brine, dried (MgSO4), filtered, concentrated in vacuo to afford 4.44 g (94percent) of the title compound.
1 H NMR: (300 MHz, CDCl3, ppm): 7.38 (q,4H); 4.70 (s,2H); 4.51 (s,2H).
FAB MS: m/e=202 (M+H).

Reference: [1] Patent: WO2011/143426, 2011, A1, . Location in patent: Page/Page column 76
[2] Comptes Rendus Chimie, 2010, vol. 13, # 8-9, p. 890 - 899
[3] Bioorganic and Medicinal Chemistry Letters, 1996, vol. 6, # 16, p. 1941 - 1946
[4] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 9, p. 3187 - 3200
[5] Patent: US5183810, 1993, A,
[6] Patent: US5240938, 1993, A,
[7] Patent: US5246944, 1993, A,
[8] Patent: WO2005/30135, 2005, A2, . Location in patent: Page/Page column 102
[9] Patent: WO2005/30135, 2005, A2, . Location in patent: Page/Page column 102
  • 5
  • [ 589-29-7 ]
  • [ 71831-21-5 ]
YieldReaction ConditionsOperation in experiment
45.1% With carbon tetrabromide; triphenylphosphine In N,N-dimethyl-formamide at 0 - 20℃; for 1 h; Inert atmosphere (IX) Synthesis of Compound (25) (4-{(4-Fluoromethylbenzyl)(4H-1,2,4-triazol-4-yl)aminolbenzonitrile); Compound (28) was synthesized according to the scheme below.; (i) Synthesis of Compound (27) (4-Bromomethylbenzyl alcohol) (see Non-patent Literature 16 (Vassiliou, S,; Xeilari, M.; Yiotakis, A,; Grembecka, J.; Pawelczak, M.; Kafarskib, P.; Muchab, A., Bioorg. Med. Chem. 2007, 15, 3187-3200)); Under argon atmosphere, triphenylphosphine (14.2 g, 54.3 mmol) was added to a DMF (50 mL) solution of Compound (26) (5.00 g, 36.2 mmol) and carbon tetrabromide (18.0 g, 54.3 mmol) at 0 °C, and the mixture was heated up to room temperature. The mixture was stirred for 1 hour, and then water (300 mL) was added to the mixture, and the mixture was extracted with ethyl acetate (100 mL .x. 3). All the organic phases were mixed, sequentially rinsed with water (100 mL .x. 3) and a saline solution (100 mL .x. 1), dried (Na2SO4), filtered, and concentrated under reduced pressure. The residue was purified by flash column chromatography (220 g of silica gel, n-hexane/EtOAc = 4/1) to obtain Compound (27) (colorless solid, 3.28 g, 45.1percent). TLC Rf = 0.25 (n-hexane/EtOAc = 3/1) 1H NMR (270 MHz, CDCl3) δ 1.78 (br s, 1H, OH), 4.50 (s, 2H, benzylic CH2), 4.69 (s, 2H, benzylic CH2), 7.30-7.36 (AA'BB', 2H, aromatic), 7.37-7.45 (AA'BB', 2H, aromatic).
Reference: [1] Bulletin of the Chemical Society of Ethiopia, 2012, vol. 26, # 2, p. 305 - 309
[2] Patent: EP2450354, 2012, A1, . Location in patent: Page/Page column 26-27
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 19, p. 2453 - 2456
[4] Collection of Czechoslovak Chemical Communications, 2004, vol. 69, # 5, p. 1097 - 1108
  • 6
  • [ 2417-72-3 ]
  • [ 71831-21-5 ]
YieldReaction ConditionsOperation in experiment
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.
Reference: [1] Patent: US5747517, 1998, A,
[2] Patent: US5747517, 1998, A,
  • 7
  • [ 51359-78-5 ]
  • [ 71831-21-5 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 19, p. 4418 - 4422
  • 8
  • [ 99-75-2 ]
  • [ 71831-21-5 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 23, p. 7793 - 7802
  • 9
  • [ 99-94-5 ]
  • [ 71831-21-5 ]
Reference: [1] Patent: WO2011/143426, 2011, A1,
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