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[ CAS No. 15579-15-4 ] {[proInfo.proName]}

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Chemical Structure| 15579-15-4
Chemical Structure| 15579-15-4
Structure of 15579-15-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 15579-15-4 ]

CAS No. :15579-15-4 MDL No. :MFCD01938124
Formula : C7H6N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZHDXWEPRYNHNDC-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :101438
Synonyms :

Calculated chemistry of [ 15579-15-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.12
TPSA : 48.91 ?2

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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 1.33
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.18
Solubility : 0.895 mg/ml ; 0.00668 mol/l
Class : Soluble
Log S (Ali) : -1.96
Solubility : 1.48 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.668 mg/ml ; 0.00498 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 15579-15-4 ]

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

Application In Synthesis of [ 15579-15-4 ]

* 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 [ 15579-15-4 ]
  • Downstream synthetic route of [ 15579-15-4 ]

[ 15579-15-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 15579-15-4 ]
  • [ 1254473-64-7 ]
Reference： [1] Patent: US2012/83511, 2012, A1,
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