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[ CAS No. 6713-54-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6713-54-8
Chemical Structure| 6713-54-8
Structure of 6713-54-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6713-54-8 ]

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Product Details of [ 6713-54-8 ]

CAS No. :6713-54-8 MDL No. :MFCD00129147
Formula : C6H4N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZEKJTVBUDUYZOU-UHFFFAOYSA-N
M.W : 196.12 Pubchem ID :81210
Synonyms :

Calculated chemistry of [ 6713-54-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 46.43
TPSA : 131.44 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.26
Log Po/w (XLOGP3) : -2.03
Log Po/w (WLOGP) : -2.41
Log Po/w (MLOGP) : -1.44
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : -0.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.31
Solubility : 97.0 mg/ml ; 0.495 mol/l
Class : Very soluble
Log S (Ali) : -0.2
Solubility : 122.0 mg/ml ; 0.624 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.22
Solubility : 1.19 mg/ml ; 0.00607 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 6713-54-8 ]

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 [ 6713-54-8 ]

* 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.

  • Downstream synthetic route of [ 6713-54-8 ]

[ 6713-54-8 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 590-28-3 ]
  • [ 7164-43-4 ]
  • [ 6713-54-8 ]
  • 2
  • [ 7164-43-4 ]
  • [ 57-13-6 ]
  • [ 6713-54-8 ]
  • 3
  • [ 186581-53-3 ]
  • [ 6713-54-8 ]
  • [ 93506-59-3 ]
  • 4
  • [ 6713-54-8 ]
  • [ 77-78-1 ]
  • [ 92876-74-9 ]
  • [ 93506-59-3 ]
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Technical Information

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