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[ CAS No. 1216852-55-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1216852-55-9
Chemical Structure| 1216852-55-9
Chemical Structure| 1216852-55-9
Structure of 1216852-55-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1216852-55-9 ]

CAS No. :1216852-55-9 MDL No. :MFCD14584976
Formula : C10H9BrN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :RPDSHYYWDKAGJC-UHFFFAOYSA-N
M.W : 269.09 Pubchem ID :66523850
Synonyms :

Calculated chemistry of [ 1216852-55-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.97
TPSA : 44.12 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 2.45
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 2.04
Log Po/w (SILICOS-IT) : 1.94
Consensus Log Po/w : 2.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.116 mg/ml ; 0.000433 mol/l
Class : Soluble
Log S (Ali) : -3.02
Solubility : 0.257 mg/ml ; 0.000955 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.4
Solubility : 0.107 mg/ml ; 0.000396 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.92

Safety of [ 1216852-55-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1216852-55-9 ]

* 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 [ 1216852-55-9 ]

[ 1216852-55-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1216852-55-9 ]
  • [ 57260-71-6 ]
  • [ 2567962-66-5 ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; XPhos In 1,4-dioxane at 90℃; Inert atmosphere;
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