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[ CAS No. 66826-78-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 66826-78-6
Chemical Structure| 66826-78-6
Structure of 66826-78-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66826-78-6 ]

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Product Details of [ 66826-78-6 ]

CAS No. :66826-78-6 MDL No. :MFCD02677716
Formula : C8H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :UDWFSJAYXTXMLM-UHFFFAOYSA-N
M.W : 199.04 Pubchem ID :2776159
Synonyms :

Calculated chemistry of [ 66826-78-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.49
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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.64

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0995 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.414 mg/ml ; 0.00208 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0567 mg/ml ; 0.000285 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 66826-78-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66826-78-6 ]

* 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 [ 66826-78-6 ]

[ 66826-78-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 66826-78-6 ]
  • [ 40492-52-2 ]
  • 2
  • [ 66826-78-6 ]
  • tris(dibenzylideneacetone)dipalladium (0) [ No CAS ]
  • [ 42933-43-7 ]
  • N-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydro-1-benzofuran-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With nitrogen; sodium t-butanolate; In toluene; Example 3 Preparation of N-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydro-1-benzofuran-5 -amine To a flask equipped with a magnetic stirrer, reflux condenser, and nitrogen inlet was added <strong>[42933-43-7]2,3-dihydro-1-benzofuran-5-amine</strong> (4.53 grams, 33.3 mmoles, prepared as in Example 23 of U.S. Pat. No. 20040029932), 5-bromo-2,3-dihydrobenzofuran (6.63 grams, 32.9 mmoles), tris(dibenzylideneacetone)dipalladium (0) (0.61 grams, 0.67 mmoles), rac-2,2'-bis(diphenylphosphino)-1,1'-binapthyl (0.83 grams, 1.33 mmoles), sodium tert-butoxide (6.44 grams, 66.6 mmoles) and anhydrous toluene (60 mL). The contents of the flask were refluxed for three days; cooled to room temperature; and filtered through a pad of silica gel. The silica gel pad was then eluted with dichloromethane (200 mL). The combined organic layers were concentrated in vacuo to yield a dark yellow oil. The solid was chromatographed on silica gel, eluding with a hexane/ethyl acetate gradient. The resulting solid was recrystallized from ethanol to afford 1.8 grams of the desired product as a white solid. 1H NMR (CDCl3/D2O) delta 6.55-6.95 (m, 6H), 4.5 (t, 4H), 3.15 (t, 4H).
  • 3
  • [ 66826-78-6 ]
  • [ 42933-43-7 ]
  • N-(2,3-dihydro-1-benzofuran-5-yl)-2,3-dihydro-1-benzofuran-5-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; for 72h;Heating / reflux; Example 3 Preparation of N-(2,3-dihydro-1-benzofuran-5-yl)-<strong>[42933-43-7]2,3-dihydro-1-benzofuran-5-amine</strong> To a flask equipped with a magnetic stirrer, reflux condensor, and nitrogen inlet was added <strong>[42933-43-7]2,3-dihydro-1-benzofuran-5-amine</strong> (4.53 grams, 33.3 mmoles, prepared as in Example 23 of), 5-bromo-2,3-dihydrobenzofuran (6.63 grams, 32.9 mmoles), tris(dibenzylideneacetone)dipalladium (0) (0.61 grams, 0.67 mmoles), rac-2,2'-bis(diphenylphosphino)-1,1'-binapthyl (0.83 grams, 1.33 mmoles), sodium tert-butoxide (6.44 grams, 66.6 mmoles) and anhydrous toluene (60 mL). The contents of the flask were refluxed for three days; cooled to room temperature; and filtered through a pad of silica gel. The silica gel pad was then eluted with dichloromethane (200 mL). The combined organic layers were concentrated in vacuo to yield a dark yellow oil. The solid was chromatographed on silica gel, eluding with a hexane/ethyl acetate gradient. The resulting solid was recrystallized from ethanol to afford 1.8 grams of the desired product as a white solid. 1H NMR (CDCl3/D2O) delta 6.55-6.95 (m, 6H), 4.5 (t, 4H), 3.15 (t, 4H).
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