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[ CAS No. 41663-84-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 41663-84-7
Chemical Structure| 41663-84-7
Structure of 41663-84-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41663-84-7 ]

CAS No. :41663-84-7 MDL No. :MFCD00454263
Formula : C9H6N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JBCHWGTZAAZJKG-UHFFFAOYSA-N
M.W : 206.16 Pubchem ID :92321
Synonyms :

Calculated chemistry of [ 41663-84-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.54
TPSA : 83.2 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : -0.79
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.446 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0703 mg/ml ; 0.000341 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.84
Solubility : 3.0 mg/ml ; 0.0146 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 41663-84-7 ]

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

Application In Synthesis of [ 41663-84-7 ]

* 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 [ 41663-84-7 ]
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