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[ CAS No. 13138-72-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13138-72-2
Chemical Structure| 13138-72-2
Chemical Structure| 13138-72-2
Structure of 13138-72-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13138-72-2 ]

CAS No. :13138-72-2 MDL No. :MFCD09971490
Formula : C5H4N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VAOZHQMZMOXIRY-UHFFFAOYSA-N
M.W : 156.10 Pubchem ID :22361586
Synonyms :

Calculated chemistry of [ 13138-72-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.57
TPSA : 98.91 Ų

Pharmacokinetics

GI absorption : High
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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.45
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 0.62
Log Po/w (MLOGP) : -0.57
Log Po/w (SILICOS-IT) : -1.26
Consensus Log Po/w : -0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.47
Solubility : 5.26 mg/ml ; 0.0337 mol/l
Class : Very soluble
Log S (Ali) : -2.39
Solubility : 0.642 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.35
Solubility : 69.9 mg/ml ; 0.448 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 13138-72-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13138-72-2 ]

* 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 [ 13138-72-2 ]
  • Downstream synthetic route of [ 13138-72-2 ]

[ 13138-72-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 7697-37-2 ]
  • [ 108-24-7 ]
  • [ 634-97-9 ]
  • [ 5919-26-6 ]
  • [ 13138-72-2 ]
  • [ 5930-93-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 1167
  • 2
  • [ 7697-37-2 ]
  • [ 108-24-7 ]
  • [ 634-97-9 ]
  • [ 5919-26-6 ]
  • [ 13138-72-2 ]
  • [ 5930-93-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 1167
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