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[ CAS No. 108-80-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 108-80-5
Chemical Structure| 108-80-5
Structure of 108-80-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 108-80-5 ]

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Product Details of [ 108-80-5 ]

CAS No. :108-80-5 MDL No. :MFCD00082990
Formula : C3H3N3O3 Boiling Point : -
Linear Structure Formula :(HNCO)3 InChI Key :ZFSLODLOARCGLH-UHFFFAOYSA-N
M.W : 129.07 Pubchem ID :7956
Synonyms :
Chemical Name :1,3,5-Triazinane-2,4,6-trione

Calculated chemistry of [ 108-80-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 25.9
TPSA : 99.36 ?2

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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.5
Log Po/w (XLOGP3) : -0.09
Log Po/w (WLOGP) : -1.01
Log Po/w (MLOGP) : -1.92
Log Po/w (SILICOS-IT) : -0.56
Consensus Log Po/w : -0.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.08
Solubility : 10.8 mg/ml ; 0.0838 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 3.69 mg/ml ; 0.0286 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.48
Solubility : 392.0 mg/ml ; 3.04 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 108-80-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P305+P351+P338-P337+P313 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 108-80-5 ]

* 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 [ 108-80-5 ]
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