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Chemistry
Organic Building Blocks
Aryls
benzyl
4-Bromo-2-methoxy-1-methylbenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Ethers Benzene Compounds
benzyl
1-bromo-3-methoxybenzene

[ CAS No. 67868-73-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 67868-73-9
Chemical Structure| 67868-73-9
Structure of 67868-73-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 67868-73-9 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 67868-73-9 ]

Product Details of [ 67868-73-9 ]

CAS No. :67868-73-9 MDL No. :MFCD06797972
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :RAQYGVDRDNKTOM-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :14643080
Synonyms :

Calculated chemistry of [ 67868-73-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.6
TPSA : 9.23 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) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0443 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (Ali) : -3.36
Solubility : 0.0885 mg/ml ; 0.00044 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.0342 mg/ml ; 0.00017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 67868-73-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 67868-73-9 ]

* 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 [ 67868-73-9 ]
  • Downstream synthetic route of [ 67868-73-9 ]

[ 67868-73-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 67868-73-9 ]
  • [ 7151-68-0 ]
Reference： [1] Journal of the Chemical Society, 1953, p. 1285,1287
[2] Acta Chemica Scandinavica (1947-1973), 1952, vol. 6, p. 1137,1400
  • 2
  • [ 36138-76-8 ]
  • [ 74-88-4 ]
  • [ 67868-73-9 ]
Reference： [1] Synlett, 2013, vol. 24, # 2, p. 157 - 160
[2] Molecules, 2011, vol. 16, # 9, p. 8053 - 8061
[3] Patent: WO2014/99503, 2014, A1, . Location in patent: Paragraph 00112
  • 3
  • [ 7151-68-0 ]
  • [ 87808-44-4 ]
  • [ 67868-73-9 ]
YieldReaction ConditionsOperation in experiment
14.2 mmol, 47% With azobisisobutyronitrile In thionyl chloride; Bromotrichloromethane; ethyl acetate E.
3-Bromo-6-methylanisole.
A solution of 5.00 g (30.1 mmol) of 3-methoxy-4-methylbenzoic acid dissolved in 40 mL of thionyl chloride was stirred at room temperature for 3.5 days.
The resulting solution was evaporated to dryness in vacuo.
The residual thionyl chloride was removed with benzene used as an azeotrope.
The resulting crude acid chloride was then placed under high vacuum for 4 h.
To a slurry of 4.80 g (33.1 mmol) of 1-hydroxypyridine-2-thione sodium salt in 180 mL of bromotrichloromethane was added 5.56 g (33.1 mmol) of the crude 3-methoxy-4-methylbenzoyl chloride and about 500 mg of AIBN dissolved in 120 mL of bromotrichloromethane.
The mixture was stirred at reflux for 2 h.
The mixture was then filtered and washed with CH2Cl2.
The filtrate was concentrated in vacuo.
The crude product was purified by flash chromatography (silica gel, 6percent EtOAc in hexanes) to yield 2.86 g (14.2 mmol, 47percent) of a yellow oil.
FDMS 200 (M+); Anal. for C8H9BrO: Calcd: C, 47.79; H, 4.51; Found: C, 47.50; H, 4.36.
Reference： [1] Patent: US6620837, 2003, B1,
  • 4
  • [ 36138-76-8 ]
  • [ 77-78-1 ]
  • [ 67868-73-9 ]
Reference： [1] Journal of the Chemical Society, 1953, p. 1285,1287
[2] Acta Chemica Scandinavica (1947-1973), 1952, vol. 6, p. 1137,1400
[3] Angewandte Chemie - International Edition, 2018, vol. 57, # 9, p. 2450 - 2454[4] Angew. Chem., 2018, vol. 130, # 9, p. 2475 - 2479,5
  • 5
  • [ 67868-73-9 ]
  • [ 858523-37-2 ]
Reference： [1] Patent: WO2014/99503, 2014, A1,
  • 6
  • [ 5419-55-6 ]
  • [ 67868-73-9 ]
  • [ 917757-15-4 ]
YieldReaction ConditionsOperation in experiment
97%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.75 h;
Stage #2: at -78 - -30℃;
Stage #3: With hydrogenchloride In tetrahydrofuran; hexane; water at -30 - 20℃; 		General procedure: nButyllithium (1.6 M in hexanes, 3.75 mL) was added dropwise to a stirred solution ofbromophenol ether (5 mmol) in tetrahydrofuran (20 mL) at –78 °C for 45 min before theaddition of triisopropyl borate (1.75 mL, 7.5 mmol). The reaction was allowed to slowlywarm to –30 °C before the addition of 2.5 N hydrochloric acid (10 mL). The mixture waswarmed to ambient temperature while stirring and diluted with ethyl acetate. The layerswere separated and the aqueous layer was extracted twice with the latter solvent. Thecombined organic layers were washed with brine, dried over sodium sulfate, filtered,and concentrated in vacuo. The crude material was purified using flash columnchromatography (gradient 0-40percent ethyl acetate/hexanes) to give the title compounds aswhite powders.
Reference： [1] European Journal of Medicinal Chemistry, 2018, vol. 149, p. 79 - 89

Tags: 67868-73-9 synthesis path| 67868-73-9 SDS| 67868-73-9 COA| 67868-73-9 purity| 67868-73-9 application| 67868-73-9 NMR| 67868-73-9 COA| 67868-73-9 structure

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