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[ CAS No. 18282-59-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18282-59-2
Chemical Structure| 18282-59-2
Structure of 18282-59-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18282-59-2 ]

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Product Details of [ 18282-59-2 ]

CAS No. :18282-59-2 MDL No. :MFCD00040849
Formula : C6H3BrCl2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CFPZDVAZISWERM-UHFFFAOYSA-N
M.W : 225.90 Pubchem ID :29013
Synonyms :

Calculated chemistry of [ 18282-59-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.16
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 4.22
Log Po/w (SILICOS-IT) : 3.82
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0112 mg/ml ; 0.0000496 mol/l
Class : Moderately soluble
Log S (Ali) : -3.79
Solubility : 0.0371 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.49
Solubility : 0.00733 mg/ml ; 0.0000324 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.78

Safety of [ 18282-59-2 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18282-59-2 ]

* 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 [ 18282-59-2 ]

[ 18282-59-2 ] Synthesis Path-Downstream   1~3

  • 2
  • [ 18282-59-2 ]
  • [ 480452-05-9 ]
  • [ 1188535-24-1 ]
  • 3
  • [ 18282-59-2 ]
  • [ 654664-63-8 ]
  • C24H14Cl2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
72% With tetrakis(triphenylphosphine) palladium(0); potassium carbonate; In tetrahydrofuran; water; at 80℃; General procedure: 2,7-dibromonaphthalene (40.0 g, 139.9 mmol), the starting material, placed in a round bottom flask, dissolved in 700 mL of THF, (2-nitrophenyl) boronic acid (51.4 g, 307.7 mmol), Pd(PPh3)4 (4.9 g, 4.2 mmol), K2CO3 (58.0 g, 419.6 mmol),300 mL of water was added and stirred at 80 C . After the reaction was completed, the reaction mixture was extracted with CH2Cl2 and water. The organic layer was dried over MgSO 4 and concentrated. The resulting compound was purified by silicagel column and recrystallized to obtain 42.2 g (yield: 84%) of the product.
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