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[ CAS No. 5728-20-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5728-20-1
Chemical Structure| 5728-20-1
Structure of 5728-20-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5728-20-1 ]

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Product Details of [ 5728-20-1 ]

CAS No. :5728-20-1 MDL No. :MFCD00010072
Formula : C2Cl2N2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :YNZQOVYRCBAMEU-UHFFFAOYSA-N
M.W : 155.01 Pubchem ID :79804
Synonyms :

Calculated chemistry of [ 5728-20-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.93
TPSA : 54.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.29
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 1.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.262 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.134 mg/ml ; 0.000867 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.13 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 5728-20-1 ]

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

Application In Synthesis of [ 5728-20-1 ]

* 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 [ 5728-20-1 ]

[ 5728-20-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 110-91-8 ]
  • [ 5728-20-1 ]
  • [ 30165-96-9 ]
YieldReaction ConditionsOperation in experiment
87.9% at 0 - 110℃; for 2.33333h; Add morpholine(6.75g, 77.4 mmol) to a 100-mL 3-neck flask equipped with a reflux condenservia syringe. The flask was heated to 110 C, and 3,4-dichloro-1,2,5-thiadiazole(3.0 g, 19.3 mmol) was added dropwise over the course of 20 min . Once additionwas complete, the reaction was stirred at 110 C for 2 hours. The reactionmixture was cooled to 0 C in an ice bath. Water (30 mL) was added and themixture was made acidified with concentrated hydrochloric acid. The mixture wasstirred at 0 C and a precipitatecrashed out of solution. The solids werefiltered, washed with water, and dried.The orange solid was recrystallized from methanol and dried under highvacuum to yield 3.5 g (87.9%) of 4-(4-chloro-1,2,5-thiadiazol-3-yl)morpholine. 1HNMR (400 MHz, CDCl3) delta 3.45-3.55 (m, 2H), 3.80-3.90 (m, 2H). MS (M+H)+ = 206.1
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