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[ CAS No. 23536-76-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23536-76-7
Chemical Structure| 23536-76-7
Chemical Structure| 23536-76-7
Structure of 23536-76-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23536-76-7 ]

CAS No. :23536-76-7 MDL No. :MFCD07434965
Formula : C8H5BrN2O Boiling Point : -
Linear Structure Formula :- InChI Key :DYXIWCORFSTEHG-UHFFFAOYSA-N
M.W : 225.04 Pubchem ID :23246545
Synonyms :

Calculated chemistry of [ 23536-76-7 ]

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 : 0.0
Molar Refractivity : 49.16
TPSA : 34.37 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) : -7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.46

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.31 mg/ml ; 0.0058 mol/l
Class : Soluble
Log S (Ali) : -0.91
Solubility : 27.9 mg/ml ; 0.124 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.121 mg/ml ; 0.000538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 23536-76-7 ]

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

Application In Synthesis of [ 23536-76-7 ]

* 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 [ 23536-76-7 ]

[ 23536-76-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 25165-70-2 ]
  • [ 23536-76-7 ]
Reference: [1] Heterocycles, 2009, vol. 78, # 10, p. 2477 - 2488
[2] Chemistry of Heterocyclic Compounds, 2002, vol. 38, # 7, p. 836 - 839
  • 2
  • [ 1072-97-5 ]
  • [ 23536-76-7 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2002, vol. 38, # 7, p. 836 - 839
[2] Patent: TW2016/2107, 2016, A,
[3] ACS Medicinal Chemistry Letters, 2018, vol. 9, # 3, p. 256 - 261
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