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[ CAS No. 84539-22-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 84539-22-0
Chemical Structure| 84539-22-0
Chemical Structure| 84539-22-0
Structure of 84539-22-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84539-22-0 ]

CAS No. :84539-22-0 MDL No. :MFCD00483251
Formula : C8H10BrN3O Boiling Point : -
Linear Structure Formula :- InChI Key :CEXBOCXKAGPRHD-UHFFFAOYSA-N
M.W : 244.09 Pubchem ID :5144362
Synonyms :

Calculated chemistry of [ 84539-22-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.46
TPSA : 38.25 Ų

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) : -7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 0.98
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.38 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (Ali) : -1.37
Solubility : 10.4 mg/ml ; 0.0425 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.7
Solubility : 0.49 mg/ml ; 0.00201 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 84539-22-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 84539-22-0 ]

* 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.

  • Upstream synthesis route of [ 84539-22-0 ]
  • Downstream synthetic route of [ 84539-22-0 ]

[ 84539-22-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 84539-22-0 ]
  • [ 870521-33-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 1, p. 77 - 105
  • 2
  • [ 84539-22-0 ]
  • [ 73183-34-3 ]
  • [ 957198-30-0 ]
YieldReaction ConditionsOperation in experiment
88% With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane at 90℃; Inert atmosphere A mixture of 4- (5-bromopyrimidin-2-yl) morpholine (2.01 g, 8.23 mmol) , bis (pinacolato) diboron (3.8 g, 15 mmol) , potassium acetate (2.5 g, 25 mmol) and Pd (dppf) Cl2(0.61 g, 0.83 mmol) in 1, 4-dioxane (30 mL) was stirred at 90 under N2overnight. The reaction mixture was cooled to rt and diluted with water (20 mL) . The resulting mixture was extracted with DCM (30 mL × 3) . The combined organic layers were dried over anhydrous Na2SO4and concentrated in vacuo. The residue was purified by silica gel column chromatography eluted with PE/EtOAc (v/v) 7/3 to give a white solid product (0.4 g, 88) .[1817]MS (ESI, pos. ion) m/z: 292.0 [M+1]+
Reference: [1] Patent: WO2016/615, 2016, A1, . Location in patent: Paragraph 00730
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