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[ CAS No. 1123169-43-6 ] {[proInfo.proName]}

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Chemical Structure| 1123169-43-6
Chemical Structure| 1123169-43-6
Structure of 1123169-43-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1123169-43-6 ]

CAS No. :1123169-43-6 MDL No. :MFCD09027696
Formula : C8H6BrN3 Boiling Point : -
Linear Structure Formula :- InChI Key :RTKSTBCHSICNLP-UHFFFAOYSA-N
M.W :224.06 Pubchem ID :53408477
Synonyms :

Calculated chemistry of [ 1123169-43-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.64
TPSA : 51.8 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) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 1.98
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.09
Solubility : 0.183 mg/ml ; 0.000819 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.465 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.83
Solubility : 0.0332 mg/ml ; 0.000148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 1123169-43-6 ]

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 [ 1123169-43-6 ]

* 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 [ 1123169-43-6 ]
  • Downstream synthetic route of [ 1123169-43-6 ]

[ 1123169-43-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 573675-55-5 ]
  • [ 1123169-43-6 ]
Reference: [1] Patent: WO2015/103317, 2015, A1, . Location in patent: Page/Page column 314
  • 2
  • [ 194851-16-6 ]
  • [ 1123169-43-6 ]
Reference: [1] Patent: WO2015/103317, 2015, A1,
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