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[ CAS No. 873055-33-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 873055-33-5
Chemical Structure| 873055-33-5
Chemical Structure| 873055-33-5
Structure of 873055-33-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 873055-33-5 ]

CAS No. :873055-33-5 MDL No. :MFCD09880057
Formula : C8H7BrN2 Boiling Point : -
Linear Structure Formula :- InChI Key :SBVQALZKTIHCSD-UHFFFAOYSA-N
M.W : 211.06 Pubchem ID :24729501
Synonyms :

Calculated chemistry of [ 873055-33-5 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.4
TPSA : 41.81 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 : Yes
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 2.06
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.187 mg/ml ; 0.000888 mol/l
Class : Soluble
Log S (Ali) : -2.57
Solubility : 0.572 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.78
Solubility : 0.0348 mg/ml ; 0.000165 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 873055-33-5 ]

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

Application In Synthesis of [ 873055-33-5 ]

* 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 [ 873055-33-5 ]
  • Downstream synthetic route of [ 873055-33-5 ]

[ 873055-33-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 22190-33-6 ]
  • [ 873055-33-5 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,
  • 2
  • [ 496-15-1 ]
  • [ 873055-33-5 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,
  • 3
  • [ 72159-65-0 ]
  • [ 873055-33-5 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2012/309758, 2012, A1,
[4] Patent: US2015/231142, 2015, A1,
  • 4
  • [ 16078-30-1 ]
  • [ 873055-33-5 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,
  • 5
  • [ 22190-38-1 ]
  • [ 873055-33-5 ]
Reference: [1] Patent: US2011/98311, 2011, A1,
[2] Patent: US2012/309758, 2012, A1,
[3] Patent: US2015/231142, 2015, A1,
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