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[ CAS No. 298-96-4 ] {[proInfo.proName]}

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Chemical Structure| 298-96-4
Chemical Structure| 298-96-4
Structure of 298-96-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 298-96-4 ]

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Product Details of [ 298-96-4 ]

CAS No. :298-96-4 MDL No. :MFCD00011963
Formula : C19H15ClN4 Boiling Point : -
Linear Structure Formula :- InChI Key :PKDBCJSWQUOKDO-UHFFFAOYSA-M
M.W : 334.80 Pubchem ID :9283
Synonyms :
2,3,5-Triphenyltetrazolium chloride;TPTZ;Tetrazolium (chloride);TTC
Chemical Name :2,3,5-Triphenyl-2H-tetrazol-3-ium chloride

Calculated chemistry of [ 298-96-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 23
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 96.31
TPSA : 34.59 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.42
Log Po/w (XLOGP3) : 7.16
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : 4.15
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.94
Solubility : 0.0000386 mg/ml ; 0.000000115 mol/l
Class : Poorly soluble
Log S (Ali) : -7.71
Solubility : 0.00000657 mg/ml ; 0.0000000196 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000139 mg/ml ; 0.000000414 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 298-96-4 ]

Signal Word:Danger Class:4.1
Precautionary Statements:P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:1325
Hazard Statements:H315-H319-H228 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 298-96-4 ]

* 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 [ 298-96-4 ]

[ 298-96-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 298-96-4 ]
  • [ 547-32-0 ]
  • C19H15N4(1+)*C10H9N4O2S(1-) [ No CAS ]
YieldReaction ConditionsOperation in experiment
88% In methanol; water; at 20℃; for 2h; 3.4 g of 2,3,5-triphenyl-tetrazolium chloride solids were dissolved in 50 ml of MeOH / H2O,3.5 g of sulfadiazine sodium was added and reacted at room temperature for 2 hours. After completion of the reaction,The resulting white precipitate was filtered through a filter paper to obtain 6 g of a tetrazolium compound represented by the following formula (1a) in the form of a white solid (yield: 88%).
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