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[ CAS No. 139022-25-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 139022-25-6
Chemical Structure| 139022-25-6
Structure of 139022-25-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 139022-25-6 ]

CAS No. :139022-25-6 MDL No. :MFCD07021498
Formula : C8H6N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ONOJJCTXSDBVSP-UHFFFAOYSA-N
M.W : 162.15 Pubchem ID :7075376
Synonyms :

Calculated chemistry of [ 139022-25-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.15
TPSA : 54.6 ?2

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) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.15
Solubility : 1.16 mg/ml ; 0.00713 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.49 mg/ml ; 0.0092 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.45
Solubility : 5.77 mg/ml ; 0.0356 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 139022-25-6 ]

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

Application In Synthesis of [ 139022-25-6 ]

* 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.

  • Downstream synthetic route of [ 139022-25-6 ]
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