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[ CAS No. 5175-26-8 ]

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3d Animation Molecule Structure of 5175-26-8
Chemical Structure| 5175-26-8
Chemical Structure| 5175-26-8
Structure of 5175-26-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5175-26-8 ]

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Product Details of [ 5175-26-8 ]

CAS No. :5175-26-8 MDL No. :MFCD06797225
Formula : C6H4N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XOVNMCWPVHPBED-UHFFFAOYSA-N
M.W :152.11 Pubchem ID :53424747
Synonyms :

Calculated chemistry of [ 5175-26-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.45
TPSA : 75.78 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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.47
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : -0.64
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 6.68 mg/ml ; 0.0439 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 3.48 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 6.98 mg/ml ; 0.0459 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 5175-26-8 ]

Signal Word:Warning Class:N/A
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#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5175-26-8 ]

* 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.

  • Upstream synthesis route of [ 5175-26-8 ]
  • Downstream synthetic route of [ 5175-26-8 ]

[ 5175-26-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5175-26-8 ]
  • [ 7521-41-7 ]
Reference: [1] ACS Combinatorial Science, 2012, vol. 14, # 5, p. 316 - 322
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