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[ CAS No. 19294-04-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 19294-04-3
Chemical Structure| 19294-04-3
Structure of 19294-04-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19294-04-3 ]

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Product Details of [ 19294-04-3 ]

CAS No. :19294-04-3 MDL No. :MFCD00182480
Formula : C9H10Br2 Boiling Point : -
Linear Structure Formula :- InChI Key :AKDWRXXKHRUFMS-UHFFFAOYSA-N
M.W : 277.98 Pubchem ID :316162
Synonyms :
Chemical Name :1,3-Bis(bromomethyl)-5-methylbenzene

Calculated chemistry of [ 19294-04-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.08
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.4
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 4.13
Log Po/w (SILICOS-IT) : 4.3
Consensus Log Po/w : 3.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.98
Solubility : 0.0293 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.232 mg/ml ; 0.000833 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00141 mg/ml ; 0.00000506 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.63

Safety of [ 19294-04-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501 UN#:1759
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19294-04-3 ]

* 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 [ 19294-04-3 ]

[ 19294-04-3 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 19294-04-3 ]
  • [ 15777-70-5 ]
  • 4,4'-(((5-methyl-1,3-phenylene)bis(methylene))bis(oxy))bis(3-methylbenzonitrile) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In N,N-dimethyl-formamide; at 45℃; for 4h; A mixture of 1,3-bis(bromomethyl)-5-methylbenzene (1 equiv), <strong>[15777-70-5]4-hydroxy-3-methylbenzonitrile</strong> (2 equiv), and K2CO3 (3 equiv) in DMF is heated at 45 C for 4 hours. The reaction is then diluted with ice water and stirred for 30 minutes. The resulting precipitate is filtered, washed with water, and dried in air. The isolated precipitate is dissolved in dichlorometha e, dried over anhydrous magnesium sulfate, filtered, and concentrated under reduced pressure. The residue is triturated with hexane, filtered, and dried under vacuum to yield 4,4'-(((5-methyl-1,3-phenylene)bis(methylene))bis(oxy))bis(3-methylbenzonitrile).
  • 2
  • [ 19294-04-3 ]
  • [ 15777-70-5 ]
  • 4,4'-(((5-methyl-1,3-phenylene)bis(methylene))bis(oxy))bis(N-isopropyl-3-methylbenzimidamide) dihydrochloride [ No CAS ]
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