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[ CAS No. 1190927-76-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1190927-76-4
Chemical Structure| 1190927-76-4
Chemical Structure| 1190927-76-4
Structure of 1190927-76-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1190927-76-4 ]

CAS No. :1190927-76-4 MDL No. :MFCD12827554
Formula : C7H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :WYUKTKNVSDKFCY-UHFFFAOYSA-N
M.W : 212.05 Pubchem ID :46839920
Synonyms :

Calculated chemistry of [ 1190927-76-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.65
TPSA : 30.19 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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 1.8
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.137 mg/ml ; 0.000645 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.61 mg/ml ; 0.00288 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.233 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 1190927-76-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1190927-76-4 ]

* 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 [ 1190927-76-4 ]

[ 1190927-76-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1190927-76-4 ]
  • [ 1214900-87-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate / 1,4-dioxane / 4 h / 85 °C 2: hydrogenchloride / ethyl acetate; dichloromethane / 20 °C
  • 2
  • [ 1019918-39-8 ]
  • [ 1190927-76-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: triethylamine / dichloromethane / 1 h / 0 °C 2: acetic acid / 72 h / 100 °C
Same Skeleton Products
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