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[ CAS No. 15400-54-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 15400-54-1
Chemical Structure| 15400-54-1
Chemical Structure| 15400-54-1
Structure of 15400-54-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15400-54-1 ]

CAS No. :15400-54-1 MDL No. :MFCD04973411
Formula : C7H10N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MANFWSKJPOXKJZ-UHFFFAOYSA-N
M.W : 182.18 Pubchem ID :222669
Synonyms :

Calculated chemistry of [ 15400-54-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.93
TPSA : 104.12 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) : -7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : -0.17
Log Po/w (MLOGP) : -0.41
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : 0.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.29
Solubility : 9.36 mg/ml ; 0.0514 mol/l
Class : Very soluble
Log S (Ali) : -2.03
Solubility : 1.71 mg/ml ; 0.00937 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.42
Solubility : 6.99 mg/ml ; 0.0384 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 15400-54-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15400-54-1 ]

* 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 [ 15400-54-1 ]
  • Downstream synthetic route of [ 15400-54-1 ]

[ 15400-54-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 876489-95-1 ]
  • [ 15400-54-1 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 423,425
  • 2
  • [ 71406-78-5 ]
  • [ 15400-54-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
  • 3
  • [ 51940-64-8 ]
  • [ 15400-54-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
  • 4
  • [ 28485-17-8 ]
  • [ 15400-54-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1954, vol. 588, p. 45,56
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