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[ CAS No. 55589-62-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 55589-62-3
Chemical Structure| 55589-62-3
Structure of 55589-62-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55589-62-3 ]

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Product Details of [ 55589-62-3 ]

CAS No. :55589-62-3 MDL No. :MFCD00043833
Formula : C4H4KNO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :WBZFUFAFFUEMEI-UHFFFAOYSA-M
M.W : 201.24 Pubchem ID :11074431
Synonyms :
Chemical Name :Potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide

Calculated chemistry of [ 55589-62-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.76
TPSA : 68.82 ?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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -4.51
Log Po/w (XLOGP3) : -0.34
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : -0.73
Log Po/w (SILICOS-IT) : -0.39
Consensus Log Po/w : -1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.87
Solubility : 26.9 mg/ml ; 0.134 mol/l
Class : Very soluble
Log S (Ali) : -0.64
Solubility : 45.7 mg/ml ; 0.227 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.45
Solubility : 72.2 mg/ml ; 0.359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.15

Safety of [ 55589-62-3 ]

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

Application In Synthesis of [ 55589-62-3 ]

* 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 [ 55589-62-3 ]

[ 55589-62-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 55589-62-3 ]
  • [ 15366-32-2 ]
  • amino((2-ethoxy-2-oxoethyl)(methyl)amino)methaniminium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% In ethanol; at 50℃; for 4h; To the solution of CEE hydrochloride 22 (1 .0 mmol, 195 mg) in EtCH (15 mL)equimolar quantity of sweetener salt (potassium 6-methyl-4-oxo-4H-1 ,2,3-oxathiazin-3-ide2,2-dioxide 0.201 g for 20a and sodium benzo[d]isothiazol-3-olate 1,1-dioxide hydrate 0.205g for 20b) was added and the mixture was then stirred for 4h at the 50 C. Sodium or potassium chloride, formed during the reaction, was separated by filtration through the 22 micron membrane filter and the filtrate was taken to dryness. Diethyl ether was added to the products and after it was evaporated, products 23a and 23b were isolated as white solids in quantitative yields.White solid (97%, 0.312 g, 0.97 mmol). M.p. 118.9- 122.0 C; 1H NMR (500 MHz, CD3OD, 5)5.56(s, 1H), 4.30-4.24 (m, 4H), 3.11 (5, 3H), 2.09 (5, 3H), 1.33 (t, J= 7.2 Hz, 3H); 13C NMR (125 MHz, CD3OD, 5)173.2, 169.8, 164.4, 160.0, 102.7, 63.4, 53.1, 38.4,20.3, 14.9. HRMS (ESI) calcd for C6H14N302 [M+H] 160.1081, found 160.1079; HRMS (ESI) calcd for C4H4N045 [M-H]- 161 .9867, found 161 .9868.
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[ 55589-62-3 ]

Chemical Structure| 33665-90-6

A242409[ 33665-90-6 ]

6-Methyl-1,2,3-oxathiazin-4(3H)-one 2,2-dioxide

Reason: Free-salt

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