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[ CAS No. 29578-83-4 ] {[proInfo.proName]}

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Chemical Structure| 29578-83-4
Chemical Structure| 29578-83-4
Structure of 29578-83-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 29578-83-4 ]

CAS No. :29578-83-4 MDL No. :MFCD08061916
Formula : C8H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :AOEVRCZZWJWKPG-UHFFFAOYSA-N
M.W : 201.06 Pubchem ID :10679554
Synonyms :

Calculated chemistry of [ 29578-83-4 ]      Expand+

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 ?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) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 2.77
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 2.96
Consensus Log Po/w : 2.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.32
Solubility : 0.0956 mg/ml ; 0.000475 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.314 mg/ml ; 0.00156 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 : 1.42

Safety of [ 29578-83-4 ]

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 [ 29578-83-4 ]

* 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 [ 29578-83-4 ]

[ 29578-83-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 74204-00-5 ]
  • [ 77-78-1 ]
  • [ 29578-83-4 ]
  • 2
  • [ 29578-83-4 ]
  • [ 74204-00-5 ]
  • 3
  • [ 29578-83-4 ]
  • [ 262450-65-7 ]
  • 4
  • [ 74204-00-5 ]
  • [ 29578-83-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; dimethyl sulfate; In water; EXAMPLE 9 A mixture of <strong>[74204-00-5]5-bromo-3-hydroxytoluene</strong> (93 g, 0.5 m) and sodium hydroxide (21 g, 0.5 m) in water (200 ml) is stirred at 10°, treated with dimethyl sulfate (63 g, 0.5 m) over 1 hour, refluxed for 2 hours and cooled. The mixture is diluted with water and extracted with ether. The ether extract is washed, dried with sodium sulfate and concentrated in vacuo to give 5-bromo-3-methoxytoluene.
  • 5
  • [ 74137-36-3 ]
  • [ 74-88-4 ]
  • [ 29578-83-4 ]
YieldReaction ConditionsOperation in experiment
2 mmol <strong>[74137-36-3]3,5-dibromoanisole</strong> were dissolved in 10 ml THF and cooled to -78°C. 2.4 mmol of n- BuLi were added dropwise and stirring was continued for 15 min. 3 mmol of methyl iodide were added and the mixture was allowed to slowly warm to ca. -200C over a period of ca. 2 h. IM HCl and dichloromethane were added and the phases were separated. 1.65 mmol of crude 3-bromo-5- methylanisole were taken to the next step without further purification.
  • 6
  • [ 74204-00-5 ]
  • [ 74-88-4 ]
  • [ 29578-83-4 ]
YieldReaction ConditionsOperation in experiment
100% With potassium carbonate; In acetone; at 40℃; for 16.0h; To a mixture of <strong>[74204-00-5]3-bromo-5-methyl-phenol</strong> (185 g; 0.940 mol) and K2CO3 (437 g, 3.17 mol) in acetone (2 L) is added MeI (424 g, 2.99 mol). The mixture is stirred at 40° C. for 16 h. The mixture is cooled to ambient temperature, filtered, and concentrated under reduced pressure. After filtration, the mixture is purified by flash silica gel chromatography to afford 1-Bromo-3-methoxy-5-methyl-benzene, D-4-1 (189 g, quant. yield) as a light yellow oil.
85.8% With potassium carbonate; In acetonitrile; for 3.0h;Reflux; C. Preparation of 3-methyl-5-methoxybromobenzene In a three-necked flask, 3-methyl 5-bromophenol (10.0 g, 53.5 mmol), potassium carbonate (22.2 g, 160.4 mol) andIodomethane (7.6 g, 53.5 mol) was dissolved in acetone (50 mL) and refluxed for 3 h. After the reaction is complete, add 30 mL of water, methylene chloride(50mL × 3) extraction, dried over anhydrous sodium sulfate, filtered, and the filtrate was evaporated under reduced pressure to give 3-methyl-5-methoxybromobenzene white.Crystals 9.2 g, yield 85.8percent
52% With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 24.0h; [0297] To the mixture of compound 29-1 (300 g, 1.6 mol) and K2CO3 (665 g, 4.8 mol) in DMF (2000 mL) was added MeI (250 g, 1.8 mol) dropwised at room temperature. The mixture was stirred overnight. TLC showed the reaction is completed. The reaction was quenched by H2O and extracted with EtOAc. The organic layer was dried, filtered, evaporated under reduced pressure to give the crude product which was purified by chromatography on silica gel to give compound 29-2 (165 g, 52percent yield).
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