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[ CAS No. 137553-43-6 ] {[proInfo.proName]}

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Chemical Structure| 137553-43-6
Chemical Structure| 137553-43-6
Structure of 137553-43-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137553-43-6 ]

CAS No. :137553-43-6 MDL No. :MFCD08706214
Formula : C8H7BrN4 Boiling Point : -
Linear Structure Formula :- InChI Key :YPWBLOIRVSSESG-UHFFFAOYSA-N
M.W : 239.07 Pubchem ID :456247
Synonyms :

Calculated chemistry of [ 137553-43-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.05
TPSA : 77.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.57
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.264 mg/ml ; 0.00111 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.275 mg/ml ; 0.00115 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.47
Solubility : 0.0812 mg/ml ; 0.00034 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 137553-43-6 ]

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 [ 137553-43-6 ]

* 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 [ 137553-43-6 ]
  • Downstream synthetic route of [ 137553-43-6 ]

[ 137553-43-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 593-85-1 ]
  • [ 105942-08-3 ]
  • [ 137553-43-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 5, p. 1357 - 1364
  • 2
  • [ 367-24-8 ]
  • [ 137553-43-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 5, p. 1357 - 1364
  • 3
  • [ 124-46-9 ]
  • [ 105942-08-3 ]
  • [ 137553-43-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 18, p. 5171 - 5176
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