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[ CAS No. 13566-48-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13566-48-8
Chemical Structure| 13566-48-8
Chemical Structure| 13566-48-8
Structure of 13566-48-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13566-48-8 ]

CAS No. :13566-48-8 MDL No. :MFCD06657567
Formula : C7H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FWQJAXMTUACMLK-UHFFFAOYSA-N
M.W :154.17 Pubchem ID :11040904
Synonyms :

Calculated chemistry of [ 13566-48-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.98
TPSA : 44.24 Ų

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) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 1.21
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.83
Solubility : 2.28 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.83 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.811 mg/ml ; 0.00526 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 13566-48-8 ]

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 [ 13566-48-8 ]

* 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 [ 13566-48-8 ]
  • Downstream synthetic route of [ 13566-48-8 ]

[ 13566-48-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1780-26-3 ]
  • [ 124-41-4 ]
  • [ 13566-48-8 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 738,745
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