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[ CAS No. 41253-21-8 ] {[proInfo.proName]}

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Chemical Structure| 41253-21-8
Chemical Structure| 41253-21-8
Structure of 41253-21-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 41253-21-8 ]

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Product Details of [ 41253-21-8 ]

CAS No. :41253-21-8 MDL No. :MFCD00044437
Formula : C2H2N3Na Boiling Point : -
Linear Structure Formula :- InChI Key :NVMNEWNGLGACBB-UHFFFAOYSA-N
M.W : 91.05 Pubchem ID :4649906
Synonyms :
s-Triazole sodium;Pyrrodiazole sodium
Chemical Name :Sodium 1,2,4-triazol-1-ide

Calculated chemistry of [ 41253-21-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 15.35
TPSA : 38.67 ?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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : -5.38
Log Po/w (XLOGP3) : -0.01
Log Po/w (WLOGP) : -0.57
Log Po/w (MLOGP) : -1.1
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : -1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 8.8 mg/ml ; 0.0966 mol/l
Class : Very soluble
Log S (Ali) : -0.35
Solubility : 40.4 mg/ml ; 0.444 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 17.5 mg/ml ; 0.193 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.16

Safety of [ 41253-21-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41253-21-8 ]

* 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 [ 41253-21-8 ]
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