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[ CAS No. 13958-91-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13958-91-3
Chemical Structure| 13958-91-3
Chemical Structure| 13958-91-3
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Product Details of [ 13958-91-3 ]

CAS No. :13958-91-3 MDL No. :MFCD08689615
Formula : C6H3Br2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LRKLXFGPVUZEDK-UHFFFAOYSA-N
M.W : 280.90 Pubchem ID :15322745
Synonyms :

Calculated chemistry of [ 13958-91-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.6
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.76
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.58

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.03
Solubility : 0.263 mg/ml ; 0.000938 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 1.04 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.223 mg/ml ; 0.000794 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.45

Safety of [ 13958-91-3 ]

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 [ 13958-91-3 ]

* 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 [ 13958-91-3 ]

[ 13958-91-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 625-92-3 ]
  • [ 124-38-9 ]
  • [ 13958-91-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2003, vol. 13, # 4, p. 709 - 712
  • 2
  • [ 625-92-3 ]
  • [ 124-38-9 ]
  • [ 13958-91-3 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 15, p. 2565 - 2568
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