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[ CAS No. 2859-78-1 ] {[proInfo.proName]}

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Chemical Structure| 2859-78-1
Chemical Structure| 2859-78-1
Structure of 2859-78-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2859-78-1 ]

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Product Details of [ 2859-78-1 ]

CAS No. :2859-78-1 MDL No. :MFCD00008381
Formula : C8H9BrO2 Boiling Point : -
Linear Structure Formula :(CH3O)2C6H3Br InChI Key :KBTMGSMZIKLAHN-UHFFFAOYSA-N
M.W : 217.06 Pubchem ID :76114
Synonyms :

Calculated chemistry of [ 2859-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.13
TPSA : 18.46 ?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) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 2.22
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.217 mg/ml ; 0.000998 mol/l
Class : Soluble
Log S (Ali) : -2.48
Solubility : 0.717 mg/ml ; 0.0033 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0668 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 2859-78-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2859-78-1 ]

* 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 [ 2859-78-1 ]

[ 2859-78-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2859-78-1 ]
  • [ 76041-86-6 ]
  • [ 213479-70-0 ]
  • 2
  • [ 2859-78-1 ]
  • [ 35202-54-1 ]
  • 3
  • [ 61117-58-6 ]
  • [ 2859-78-1 ]
  • [ 1521-41-1 ]
YieldReaction ConditionsOperation in experiment
87% With 1H-imidazole; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; ammonium chloride; N-ethyl-N,N-diisopropylamine; In 1,4-dioxane; at 90℃; for 3h;Sealed tube; General procedure: To a stirred solution of aryl halide (Br/I) (1 mmol) in dry dioxane in a 25 mL sealed tube, was added Pd(OAc)2 (5 mol%), dppf (6 mol %), DIPEA (2 mmol), imidazole (0.25 mmol), ammonium chloride (2 mmol) and then Co2(CO)8 (0.3 mmol). The seal tube was closed immediately and stirred at 90 C for 3h. After the reaction time the reaction mixture was cooled to room temperature. The reaction mixture was filtered through celite pad and washed with dioxane, the filtrate was concentrated under reduced pressure and the residue obtained was purified by column chromatography.
  • 4
  • [ 2859-78-1 ]
  • [ 3282-99-3 ]
  • C50H54N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
75.2% With tris-(dibenzylideneacetone)dipalladium(0); potassium tert-butylate; tri tert-butylphosphoniumtetrafluoroborate; In toluene; at 100 - 108℃; for 8h;Inert atmosphere; The reaction route is as follows:250mL three-necked flask was added 3.00g (0.011mol)1,1-bis (4-aminophenyl) cyclohexane,11.00 g (0.051 mol) of 3,4-dimethoxybromobenzene,6.32 g (0.056 mol) potassium tert-butoxide,60.0 g toluene.Under nitrogen atmosphere, 0.412 g (4.5 x 10-4 mol) of Pd2 (dba) 3,0.261 g (9.0 × 10 -4 mol) (t-Bu) 3PH · BF 4,The temperature was raised to 100 C to 108 C and refluxed for 8 hours.Completed the reaction,The reaction solution was filtered,25g toluene leaching cake,The filtrate through a silica gel column,Decompression solvent was reddish brown viscous liquid.The above crude product was treated with THF,Toluene (mass ratio of 3: 3) recrystallization,6.9g of a white solid was obtained,Yield: 75.2%.
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