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[ CAS No. 61326-44-1 ] {[proInfo.proName]}

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Chemical Structure| 61326-44-1
Chemical Structure| 61326-44-1
Structure of 61326-44-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 61326-44-1 ]

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Product Details of [ 61326-44-1 ]

CAS No. :61326-44-1 MDL No. :MFCD00667761
Formula : C26H16Br4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BIRLDGKMJJEZRI-UHFFFAOYSA-N
M.W : 648.02 Pubchem ID :11828419
Synonyms :

Calculated chemistry of [ 61326-44-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 141.59
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.37
Log Po/w (XLOGP3) : 10.73
Log Po/w (WLOGP) : 9.74
Log Po/w (MLOGP) : 8.85
Log Po/w (SILICOS-IT) : 9.34
Consensus Log Po/w : 8.81

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -10.95
Solubility : 0.0000000073 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -10.69
Solubility : 0.0000000134 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -13.08
Solubility : 0.0000000001 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.8

Safety of [ 61326-44-1 ]

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

Application In Synthesis of [ 61326-44-1 ]

* 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 [ 61326-44-1 ]

[ 61326-44-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 61326-44-1 ]
  • [ 79802-71-4 ]
  • 2
  • [ 773837-37-9 ]
  • [ 61326-44-1 ]
  • [ 79802-71-4 ]
  • 3
  • [ 61326-44-1 ]
  • copper(l) cyanide [ No CAS ]
  • [ 79802-71-4 ]
YieldReaction ConditionsOperation in experiment
3.1 g In N,N-dimethyl-formamide; for 60h;Reflux; Inert atmosphere; TPE-4Br (6.67 g) , CuCN (5.0 g, 56 mmol) , and DMF (50 mL) were added into a two-necked round bottom flask. The mixture was heated at reflux for 60 hours under nitrogen conditions and then suspended into 300 mL of water. After ethylenediamine (10 mL) was added, the resulting mixture was stirred at 100 for 1 hour and was then filtered. The precipitated solid was extracted with dichloromethane (3 × 150 mL) and the combined organic phase was dried with anhydrous magnesium sulfate. After filtration and solvent evaporation, the residue was repeatedly purified by silica gel column chromatography with hexane and dichloromethane (v/v, 1/1) as eluent to give TPE-4CN 3.1 g in 70%yield as a white solid.1H NMR (CDCl3, 500 MHz) : δ (ppm) 7.48 (t, J = 5.0 Hz, 8H) and 7.08 (t, J = 5.0 Hz, 8H) . HRMS (MALDI-TOF) , m/z calcd. for C30H16N4: 432.1375; found 432.1379.
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