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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   1~5

  • 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.
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