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[ CAS No. 40769-81-1 ] {[proInfo.proName]}

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Chemical Structure| 40769-81-1
Chemical Structure| 40769-81-1
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Product Details of [ 40769-81-1 ]

CAS No. :40769-81-1 MDL No. :MFCD16620660
Formula : C5H4N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HUUOMBLAKHBLFV-UHFFFAOYSA-N
M.W : 152.11 Pubchem ID :21780898
Synonyms :

Calculated chemistry of [ 40769-81-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.34
TPSA : 94.4 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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.13
Log Po/w (XLOGP3) : -0.93
Log Po/w (WLOGP) : -1.06
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : 1.46
Consensus Log Po/w : -0.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.8
Solubility : 24.0 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 41.1 mg/ml ; 0.27 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.96
Solubility : 1.66 mg/ml ; 0.0109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 40769-81-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 40769-81-1 ]

* 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 [ 40769-81-1 ]
  • Downstream synthetic route of [ 40769-81-1 ]

[ 40769-81-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7647-01-0 ]
  • [ 40769-81-1 ]
  • [ 28466-26-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1902, vol. 323, p. 281
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