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[ CAS No. 124289-21-0 ] {[proInfo.proName]}

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Chemical Structure| 124289-21-0
Chemical Structure| 124289-21-0
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Product Details of [ 124289-21-0 ]

CAS No. :124289-21-0 MDL No. :MFCD08061970
Formula : C8H6BrN Boiling Point : -
Linear Structure Formula :- InChI Key :JRGGBJGKQMUYOK-UHFFFAOYSA-N
M.W : 196.04 Pubchem ID :14567858
Synonyms :

Calculated chemistry of [ 124289-21-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.82
TPSA : 23.79 ?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) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.94
Consensus Log Po/w : 2.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.2
Solubility : 0.124 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (Ali) : -2.85
Solubility : 0.275 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.73
Solubility : 0.0368 mg/ml ; 0.000188 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 124289-21-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 124289-21-0 ]

* 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 [ 124289-21-0 ]

[ 124289-21-0 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 124289-21-0 ]
  • [ 58530-13-5 ]
  • 2
  • [ 124289-21-0 ]
  • [ 124289-24-3 ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 10h;Reflux; Example 46 3-Bromo-5-(bromomethyl)benzonitrile A mixture of <strong>[124289-21-0]3-bromo-5-methylbenzonitrile</strong> (9.80 g, 45.0 mmol), NBS (8.90 g, 45.0 mmol) and BPO (0.40 g) in CCl4 (250 mL) was heated for 10 h at reflux. The reaction mixture was cooled to room temperature and filtered, and the organic phase was washed successively with saturated sodium bicarbonate (100 mL), water (2*50 mL) and brine (2*50 mL). The combined organic phases were dried over Na2SO4 and concentrated in vacuum to give 12.5 g of crude 3-bromo-5-(bromomethyl)benzonitrile.
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 10h;Reflux; Example 46 3-Bromo-5-(bromomethyl)benzonitrile A mixture of <strong>[124289-21-0]3-bromo-5-methylbenzonitrile</strong> (9.80 g, 45.0 mmol), NBS (8.90 g, 45.0 mmol) and BPO (0.40 g) in CCl4 (250 mL) was heated for 10 h at reflux. The reaction mixture was cooled to room temperature and filtered, and the organic phase was washed successively with saturated sodium bicarbonate (100 mL), water (2*50 mL) and brine (2*50 mL). The combined organic phases were dried over Na2SO4 and concentrated in vacuum to give 12.5 g of crude 3-bromo-5-(bromomethyl)benzonitrile.
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 10h;Heating; Reflux; Example 49 3-Bromo-5-(bromomethyl)benzonitrile A mixture of <strong>[124289-21-0]3-bromo-5-methylbenzonitrile</strong> (9.80 g, 45.0 mmol), NBS (8.90 g, 45.0 mmol) and BPO (0.40 g) in CCl4 (250 mL) was heated for 10 h at reflux. The reaction mixture was cooled to room temperature and filtered, and the organic phase was washed successively with saturated sodium bicarbonate (100 mL), water (2*50 mL) and brine (2*50 mL). The combined organic phases were dried over Na2SO4 and concentrated in vacuum to give 12.5 g of crude 3-bromo-5-(bromomethyl)benzonitrile.
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 4h;UV-irradiation; 3-Bromo-5-hydroxymethylbenzonitrile(4); 3-Bromo-5-methylbenzonitrile(15g, 76 5mmol) was refluxed with N-bromo succiotaniotamiotade(13 6g, 76 5mmol) and benzoyl peroxiotade(925mg, 3 8mmol) in CCI4(I OOmI) under a light of 500W tungsten lamp After 4hr the mixture was cooled to room temperature, filtered, and concentrated The residue was stirred with sodium acetate(9 41 g, 115mmot) in DMF(100ml) for overnight at room temperature The mixture was diluted with ether, washed with water three times, dried with MgSO4, filtered, and evaporated in vacuo The residue was stirred with ammonium hydroxiotade(30ml) in methanol(IOOml) at room temperature After 3hr , the mixture was evaporated in vacuo and the residue was purified by silica gel column chromatography(eluent, ethyl acetate hexane(1 4)) to afford 7 1g(44% overali) of the title compound as a white solid m p 108-109 0C1H-NMR(200MHz, CDCI3) delta 2 03(1 H, t, J=5 6Hz), 4 73(2H, d, J=5 6Hz), 7 60(1 H1 s), 7 70(1 H, s), 7 76(1 H, s) m/z (El) 212 (M+)
With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; for 10h;Reflux; Example 46 3-Bromo-5-(bromomethyl)benzonitrileA mixture of <strong>[124289-21-0]3-bromo-5-methylbenzonitrile</strong> (9.80 g, 45.0 mmol), NBS (8.90 g, 45.0 mmol) and BPO (0.40 g) in CCU (250 mL) was heated for 10 h at reflux. The reaction mixture was cooled to room temperature and filtered, and the organic phase was washed successively with saturated sodium bicarbonate (100 mL), water (2 x 50 mL) and brine (2 x 50 mL). The combined organic phases were dried over Na2SC^ and concentrated in vacuum to give 12.5 g of crude 3-bromo-5- (bromomethyl)benzonitrile.

  • 3
  • [ 58530-13-5 ]
  • [ 124289-21-0 ]
  • 4
  • diazotized 3-bromo-5-methyl-aniline [ No CAS ]
  • [ 124289-21-0 ]
  • 5
  • [ 2941-78-8 ]
  • [ 124289-21-0 ]
  • 6
  • [ 13091-43-5 ]
  • [ 124289-21-0 ]
  • 7
  • [ 1611-92-3 ]
  • [ 141-78-6 ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
21% In 1-methyl-pyrrolidin-2-one; hexane; Reference Example 38 3-Bromo-5-cyanotoluene To a solution of 3,5-dibromotoluene (10.00 g) in 1-methyl-2-pyrrolidone (70 ml) was added copper (I) cyanide (5.20) and the mixture was stirred at 200 C. for 1.5 hours. The reaction mixture was cooled to room temperature and partitioned between water and ethyl acetate. The extract was washed with 1M hydrochloric acid, water and brine, dried over anhydrous magnesium sulfate and then concentrated in vacuo. The residue was purified by chromatography on a silica gel column using hexane/ethyl acetate=9/1 as an eluant to give the desired compound (1.70 g, yield 21%). 1H NMR (270 MHz, CDCl3) delta ppm: 2.39 (3H, s), 7.40 (1H, s), 7.57 (1H, s), 7.60 (1H, s).
  • 8
  • [ 1611-92-3 ]
  • [ 544-92-3 ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
With pyridine; In N,N-dimethyl-formamide; at 153℃; for 6h; 3-Bromo-5-methylbenzonitrile A mixture of 1,3-dibromo-5-methylbenzene (4.97 g, 19.9 mmol), copper (I) cyanide (2.70 g, 30.1 mmol), pyridine (4.85 mL, 60.0 mmol), and N,N-dimethylformamide (35 mL). were heated at 153 C. for 6 h. The reaction was allowed to cool to ambient temperature, poured into a solution of H2O (200 mL) and NH4OH (100 mL), and extracted with methyl tert-butyl ether (100 mL*2). The combined organic extracts were washed with saturated aqueous NH4Cl (200 mL), and the resulting aqueous layer was extracted with methyl tert-butyl ether (50 mL). The combined organic extracts were then washed with saturated aqueous NaHCO3 (200 mL), and the resulting aqueous layer was extracted with methyl tert-butyl ether (50 mL). The combined organic extracts were dried (MgSO4), filtered, and concentrated in vacuo. The residue was chromatographed on silica gel with hexanes:EtOAc (99:1?1:99) to afford 3-bromo-5-methylbenzonitrile as an off-white solid. 1H NMR (CDCl3, 500 MHz) delta 7.60 (s, 1H), 7.57 (s, 1H), 7.40 (s, 1H), 2.39 (s, 3H).
  • 9
  • [ 124289-21-0 ]
  • [ 329203-85-2 ]
  • 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
With copper(l) iodide; tetrabutyl ammonium fluoride; triethylamine;bis-triphenylphosphine-palladium(II) chloride; In tetrahydrofuran; N,N-dimethyl-formamide; at 100℃; for 0.25h;Microwave irradiation; 3-Methyl-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile Tetrabutylammonium fluoride (3.2 mL, 1M in THF, 3.2 mmol) was added to a mixture of <strong>[124289-21-0]3-bromo-5-methylbenzonitrile</strong> (394 mg, 2.01 mmol), 2-methyl-4-[(trimethylsilyl)ethynyl]-1,3-thiazole (605 mg, 3.10 mmol), triethylamine (0.60 mL, 4.3 mmol), copper (I) iodide (76 mg, 0.40 mmol), dichlorobis(triphenylphosphine)palladium(II) (138 mg, 0.20 mmol), and N,N-dimethylformamide (4 mL). Nitrogen was bubbled through the resulting mixture for 15 min, and the reaction was heated in a microwave reactor at 100 C. for 15 min. The solvent was removed in vacuo, and the resulting residue was chromatographed on silica gel with hexanes:EtOAc (9:1?1:1) to afford 3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)ethynyl]benzonitrile as an off-white solid. 1H NMR (CDCl3, 500 MHz) delta 7.63 (s, 1H), 7.58 (s, 1H), 7.43 (s, 1H), 7.42 (s, 1H), 2.75 (s, 3H), 2.39 (s, 3H). MS (ESI) 239.5 (M++H).
  • 10
  • 3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile [ No CAS ]
  • [ 124289-21-0 ]
  • 11
  • [ 1007578-82-6 ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
52% With phosphorus pentoxide; In chloroform; for 48h;Reflux; Example 45 3-Bromo-5-methylbenzonitrile Phosphorous pentoxide (29.8 g, 210.2 mmol) was added to a suspension of 3-bromo-5-methylbenzamide (15.0 g, 70.1 mmol) in CHCl3 and the mixture was kept refluxing for 2 days (monitored by TLC). The reaction was allowed to cool to room temperature, and put into ice water under the condition of stirring. The organic layer was separated and the aqueous layer was extracted with dichloromethane (150 mL*2). The combined extracts were washed with brine, dried over NaSO4. The product, 3-bromo-5-methylbenzonitrile (7.20 g, 52%), was purified by flash column chomatography. 1H NMR (400 MHz, CDCl3) delta 7.60-7.56 (m, 2H), 7.40-7.39 (m, 1H), 2.39 (s, 3H).
52% With phosphorus pentoxide; In chloroform; for 48h;Reflux; Example 45 3-Bromo-5-methylbenzonitrile Phosphorous pentoxide (29.8 g, 210.2 mmol) was added to a suspension of 3-bromo-5-methylbenzamide (15.0 g, 70.1 mmol) in CHCl3 and the mixture was kept refluxing for 2 days (monitored by TLC). The reaction was allowed to cool to room temperature, and put into ice water under the condition of stirring. The organic layer was separated and the aqueous layer was extracted with dichloromethane (150 mL*2). The combined extracts were washed with brine, dried over NaSO4. The product, 3-bromo-5-methylbenzonitrile (7.20 g, 52%), was purified by flash column chomatography. 1H NMR (400 MHz, CDCl3) delta 7.60-7.56 (m, 2H), 7.40-7.39 (m, 1H), 2.39 (s, 3H).
52% With phosphorus pentoxide; In chloroform; for 48h;Heating; Reflux; Example 48 3-Bromo-5-methylbenzonitrile To a suspension of 3-bromo-5-methylbenzamide (15.0 g, 70.1 mmol) in CHCl3 was added phosphorous pentoxide (29.8 g, 210.2 mmol) and the mixture was kept refluxing for 2 days (monitored by TLC). The reaction was allowed to cool to room temperature, and put into the ice water under the condition of stirring. The organic layer was separated and the aqueous layer was extracted with dichloromethane (150 mL*2). The combined extracts were washed with brine, dried over NaSO4. The product, 3-bromo-5-methylbenzonitrile (7.20 g, 52%), was purified by flash column chromatography. 1H NMR (400 MHz, CDCl3): delta 7.60-7.56 (m, 2H), 7.40-7.39 (m, 1H), 2.39 (s, 3H).
52% With phosphorus pentoxide; In chloroform; for 48h;Reflux; Example 45 3-Bromo-5-methylbenzonitrilePhosphorous pentoxide (29.8 g, 210.2 mmol) was added to a suspension of 3-bromo-5- methylbenzamide (15.0 g, 70.1 mmol) in CHCl3 and the mixture was kept refluxing for 2 days (monitored by TLC). The reaction was allowed to cool to room temperature, and put into ice water under the condition of stirring. The organic layer was separated and the aqueous layer was extracted with dichloromethane (150 mL x 2). The combined extracts were washed with brine, dried over NaSOphi The product, 3-bromo-5-methylbenzonitrile (7.20 g, 52%), was purified by flash column chomatography. 1H NMR (400 MHz, CDCl3) delta 7.60-7.56 (m, 2 H), 7.40-7.39 (m, 1 H), 2.39 (s, 3 H).

  • 12
  • [ 1205515-03-2 ]
  • [ 124289-21-0 ]
YieldReaction ConditionsOperation in experiment
With tetrachloromethane; triphenylphosphine; In acetonitrile; for 2h; 3-Bromo-5-methylbenzonitrile(3); A mixture of 3-bromo-5-methylbenzaldehyde oxime(18g, 84mmol), t?phenyiphosphiota?e(88g, 336mmoJ), and carbon tetrachlo?de(16 2ml, 168mmol) in acetonrt?le(160ml) was stirred for 1 hr in an ice-water bath More carbon tetrachlo?de(30ml) was then added and the mixture was stirred for thr The mixture was diluted with ether, washed with water, dried with MgSO4, filtered, and evaporated in vacuo The residue was purified by silica gel column chromatography(eluent, ethyl acetate hexane(1 9)) to afford 15g(93%) of the title compound as a white solid m p 85-86C1H~NMR(200MHz, CDCI3) delta 2 38(3H, s), 7 39(1 H, s), 7 56(1 H, s) 7 58(1H, s) m/z (El) 212 (M+)
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; ;