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[ CAS No. 82013-51-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 82013-51-2
Chemical Structure| 82013-51-2
Chemical Structure| 82013-51-2
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Product Details of [ 82013-51-2 ]

CAS No. :82013-51-2 MDL No. :MFCD09870044
Formula : C8H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :RMCAMILOUFSNOR-UHFFFAOYSA-N
M.W : 147.18 Pubchem ID :15413170
Synonyms :

Calculated chemistry of [ 82013-51-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.4
TPSA : 43.84 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) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 1.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.77 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (Ali) : -1.4
Solubility : 5.92 mg/ml ; 0.0402 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.09
Solubility : 1.19 mg/ml ; 0.00807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 82013-51-2 ]

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 [ 82013-51-2 ]

* 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 [ 82013-51-2 ]
  • Downstream synthetic route of [ 82013-51-2 ]

[ 82013-51-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 26120-44-5 ]
  • [ 82013-51-2 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
  • 2
  • [ 2942-40-7 ]
  • [ 82013-51-2 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[2] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[3] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4740 - 4749
  • 3
  • [ 77894-69-0 ]
  • [ 82013-51-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4740 - 4749
  • 4
  • [ 603-83-8 ]
  • [ 82013-51-2 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
[2] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
  • 5
  • [ 26120-43-4 ]
  • [ 82013-51-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 14, p. 4740 - 4749
  • 6
  • [ 26120-44-5 ]
  • [ 82013-51-2 ]
Reference: [1] Heterocycles, 2006, vol. 68, # 12, p. 2595 - 2605
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