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Chemistry
Organic Building Blocks
Aryls
2-Bromo-4-(bromomethyl)-1-methylbenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Benzyl bromides Benzene Compounds

[ CAS No. 259231-26-0 ]

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Cat. No.: {[proInfo.prAm]}
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3d Animation Molecule Structure of 259231-26-0
Chemical Structure| 259231-26-0
Chemical Structure| 259231-26-0
Structure of 259231-26-0 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 259231-26-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 259231-26-0 ]

SDS Specification
Alternatived Products of [ 259231-26-0 ]

Product Details of [ 259231-26-0 ]

CAS No. :259231-26-0 MDL No. :MFCD12025350
Formula : C8H8Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :LWQPVINTIOVYLW-UHFFFAOYSA-N
M.W :263.96 Pubchem ID :22266168
Synonyms :

Calculated chemistry of [ 259231-26-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.94
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 4.12
Log Po/w (SILICOS-IT) : 3.97
Consensus Log Po/w : 3.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.08
Solubility : 0.0217 mg/ml ; 0.0000823 mol/l
Class : Moderately soluble
Log S (Ali) : -3.22
Solubility : 0.157 mg/ml ; 0.000596 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.89
Solubility : 0.00336 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 259231-26-0 ]

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

Application In Synthesis of [ 259231-26-0 ]

* 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 [ 259231-26-0 ]

[ 259231-26-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 259231-26-0 ]
  • [ 762-04-9 ]
  • [ 2303-76-6 ]
  • [[3-(Bromomethyl)Phenyl]Methyl]Phosphonic Acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With NaH; In diethyl ether; toluene; Preparation III [[3-(Bromomethyl)Phenyl]Methyl]Phosphonic Acid, Diethyl Ester <strong>[259231-26-0]m-Dibromoxylene</strong> (28.1 g, 0.106 mol, Aldrich) is dissolved in diethyl ether (400 ml) and cooled in an ice/salt bath under nitrogen. A suspension of sodium diethylphosphite in diethyl ether is then prepared as follows: a 60% NaH dispersion (4.3 g, 0.106 mol) is washed twice with 25 ml heptane under nitrogen, suspended in diethyl ether (100 ml) and stirred while a solution of diethyl phosphite (20.7 g, 0.15 mol) is added dropwise at a rate to maintain a controlled gas evolution. After the addition is complete, the reaction is stirred thirty minutes and transferred to an addition funnel and added dropwise over twenty minutes to the cold solution of the dibromide. After one hour the bath is removed and the reaction stirred at room temperature overnight. The solids are filtered and the residue taken up in toluene and chromatographed on 150 g silica to give a colorless oil (7.1 g, 21%).
Reference： [1]Patent: US5175153,1992,A
  • 3
  • [ 259231-26-0 ]
  • [ 512-04-9 ]
  • C35H49BrO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
3.6 g With potassium carbonate; In isopropyl alcohol; at 120.0℃; for 24.0h; Weigh 4.2g of Diosgenin,1.5 g of potassium carbonate was dissolved in 100 mL of isopropanol in a 500 mL three-necked flask, and then 2.8 g of <strong>[259231-26-0]4-methyl-3-bromobenzyl bromide</strong> was added, and the mixture was heated and stirred at 120 C., and the reaction was kept under stirring for 24 hours.HPLC (chromatographic conditions: Column: Agilent Zorbax SB-C18 (4.6mm × 150mm, 5um), mobile phase: acetonitrile-water (90:10), flow rate: 1.0mL.min-1, detection wavelength: 223nm, column temperature: 35 ) to detect all reactions of diosgenin,The solvent was distilled off under reduced pressure, the temperature was lowered to room temperature, 50 mL of water was added, and extraction was performed 3 times (50 mL × 3) with acetone. The reaction and the separation and purification process of the product were followed by HPLC.The extract was dried over anhydrous Na2SO4 for 8 hours, filtered, and the filtrate was recovered to obtain a solid after acetone was obtained. The solid was dried at 60 C for 4 hours to obtain 3.6 g of a pale yellow powder.
Reference： [1]Patent: CN110642918,2020,A .Location in patent: Paragraph 0087; 0088

Tags: 259231-26-0 synthesis path| 259231-26-0 SDS| 259231-26-0 COA| 259231-26-0 purity| 259231-26-0 application| 259231-26-0 NMR| 259231-26-0 COA| 259231-26-0 structure

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