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[ CAS No. 33225-73-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33225-73-9
Chemical Structure| 33225-73-9
Chemical Structure| 33225-73-9
Structure of 33225-73-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33225-73-9 ]

CAS No. :33225-73-9 MDL No. :MFCD04114183
Formula : C6H4N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JHKLCZNDTUKHHI-UHFFFAOYSA-N
M.W : 168.11 Pubchem ID :298629
Synonyms :

Calculated chemistry of [ 33225-73-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.02
TPSA : 96.01 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) : -6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : -1.37
Consensus Log Po/w : -0.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.82 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (Ali) : -2.13
Solubility : 1.25 mg/ml ; 0.00745 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.77
Solubility : 28.4 mg/ml ; 0.169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 33225-73-9 ]

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 [ 33225-73-9 ]

* 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 [ 33225-73-9 ]
  • Downstream synthetic route of [ 33225-73-9 ]

[ 33225-73-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 33225-73-9 ]
  • [ 64-17-5 ]
  • [ 18617-50-0 ]
Reference: [1] Journal of Organic Chemistry, 1959, vol. 24, p. 1007
  • 2
  • [ 1074-38-0 ]
  • [ 33225-73-9 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 3167
[2] Journal of Organic Chemistry, 1959, vol. 24, p. 1007
  • 3
  • [ 3167-49-5 ]
  • [ 33225-73-9 ]
Reference: [1] Nippon Kagaku Zasshi, 1959, vol. 80, p. 1293,1295[2] Chem.Abstr., 1961, p. 6476
  • 4
  • [ 33225-73-9 ]
  • [ 1180132-17-5 ]
Reference: [1] Patent: CN106316935, 2017, A,
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