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[ CAS No. 153851-71-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 153851-71-9
Chemical Structure| 153851-71-9
Structure of 153851-71-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153851-71-9 ]

CAS No. :153851-71-9 MDL No. :MFCD08062366
Formula : C5H8ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :HPBXUFOSZBCEIQ-UHFFFAOYSA-N
M.W : 177.66 Pubchem ID :10464869
Synonyms :

Calculated chemistry of [ 153851-71-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.56
TPSA : 60.5 Ų

Pharmacokinetics

GI absorption : Low
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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : -3.25
Log Po/w (XLOGP3) : 1.51
Log Po/w (WLOGP) : -3.51
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.97 mg/ml ; 0.00546 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.726 mg/ml ; 0.00409 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.1
Solubility : 224.0 mg/ml ; 1.26 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 153851-71-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 153851-71-9 ]

* 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 [ 153851-71-9 ]

[ 153851-71-9 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 93711-81-0 ]
  • 6-mercapto-6,7-dihydro-5H-pyrazolo<1,2-a><1,2,4>triazolium chloride [ No CAS ]
  • [ 120410-24-4 ]
  • 2
  • [ 153851-70-8 ]
  • [ 153851-71-9 ]
YieldReaction ConditionsOperation in experiment
73.5% With trifluorormethanesulfonic acid; methoxybenzene; trifluoroacetic acid at 0 - 5℃; for 1h;
  • 3
  • [ 90776-59-3 ]
  • [ 153851-71-9 ]
  • [ 155835-09-9 ]
YieldReaction ConditionsOperation in experiment
91% With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetone; acetonitrile at 0℃; for 2h;
  • 4
  • [ 141499-33-4 ]
  • [ 153851-71-9 ]
YieldReaction ConditionsOperation in experiment
76% With water In tetrahydrofuran at 20℃; for 4h; 7 Example 7:Compound of formula 3(6,7-dihydro-6-mercapto-5H-pyrazole[1,2-a][1,2,4]triazolechloride) Preparation 20g of compound 9, 30g of triphenylphosphine, 12g of water and 12g of tetrahydrofuran were added to a 100ml three-necked flask, and the reaction was stirred at room temperature for 4 hours; 20g of ethyl acetate was added for washing,Set aside, separate the layers, evaporate the water phase under reduced pressure, add 20g ethanol, evaporate toAdd 100g isopropanol, warm to reflux, stir for half an hour;Cool to 0 for 4 hours and filter,The filter cake was recrystallized once with isopropanol and vacuum dried at 50 degrees for 10 hours,15.2 g of white solid Biapenem intermediate was obtained. Yield: 76%.
70% With tributylphosphine In tetrahydrofuran; water at 0℃; for 1h;
  • 5
  • 6-mercapto-6,7-dihydro-5H-pyrazolo<1,2-a><1,2,4>triazolium chloride [ No CAS ]
  • [ 120410-24-4 ]
  • 6
  • [ 153851-71-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 91 percent / diisopropylethylamine / acetonitrile; acetone; dimethylformamide / 2 h / 0 °C 2: 80 percent / zinc / aq. phosphate buffer / 1 h / 20 °C / pH 5.6 3: Et3N / D2O / 0.08 h / 20 °C
  • 7
  • [ 153851-71-9 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 91 percent / diisopropylethylamine / acetonitrile; acetone; dimethylformamide / 2 h / 0 °C 2: Et3N / tetradeuteriomethanol / 0.08 h / 20 °C
  • 8
  • [ 90776-59-3 ]
  • [ 153851-71-9 ]
  • [ 141499-38-9 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide; acetonitrile at 0 - 5℃; 1.1 Step-I: Preparation of p-Nitrobenzyl (4R,5S,6S)-3-(6,7-dihydro-5H- Pyrazolo[l,2-al [l,2,41triazol-8-ium-6-ylsulfanyl)-6-(l-hvdroxyethyl)-4- methyl-7-oxo-l-azabicvclo[3.2.01hept-2-ene-2-carboxylate [Compound of formula (IV) Preparation of Biapenem (Non-Sterile) Step-I: Preparation of p-Nitrobenzyl (4R,5S,6S)-3-(6,7-dihydro-5H- Pyrazolo[l,2-al [l,2,41triazol-8-ium-6-ylsulfanyl)-6-(l-hvdroxyethyl)-4- methyl-7-oxo-l-azabicvclo[3.2.01hept-2-ene-2-carboxylate [Compound of formula (IV)1 To a mixture of acetonitrile and DMF, P-Nitrobenzyl (4R,5S,6S)-3- (diphenyloxy)phosphoryloxy-6-[(lR)-l-hydroxyethyl]-4-methyl-7-oxo-l- azabicyclo[3,2,0]hept-2-ene-2-carboxylate (compound of formula II) and 6,7- dihydro-6-mercapto-5H-pyrazolo[l,2-a] [1,2,4] triazole chloride (compound of formula III) were added and cooled to 0-5° C. To this mixture, N- ethyldiisopropyl amine was added and stirred till the completion of the reaction, followed by the addition of dichloromethane to crystallize the p-Nitrobenzyl (4R,5 S ,6 S)-3 - (6 ,7 -dihydro-5 H-pyrazolo [ 1 ,2 -a] [ 1 ,2 ,4]triazol-8 - ium-6-ylsulfanyl)-6-(l -hydro xyethyl)-4-methyl-7-oxo-l-azabicyclo[3.2.0] hept-2-ene-2-carboxylate which was filtered and dried under nitrogen.
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