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[ CAS No. 5908-62-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5908-62-3
Chemical Structure| 5908-62-3
Structure of 5908-62-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5908-62-3 ]

CAS No. :5908-62-3 MDL No. :MFCD09802220
Formula : C3H7NO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :XGYCWCIGCYGQFU-UHFFFAOYSA-N
M.W : 121.16 Pubchem ID :642157
Synonyms :
Chemical Name :1,1-Dioxo-isothiazolidine

Calculated chemistry of [ 5908-62-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.1
TPSA : 54.55 ?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) : -7.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.39
Log Po/w (XLOGP3) : -0.54
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : -0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.25
Solubility : 68.0 mg/ml ; 0.561 mol/l
Class : Very soluble
Log S (Ali) : -0.14
Solubility : 88.5 mg/ml ; 0.73 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.64
Solubility : 27.8 mg/ml ; 0.23 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 5908-62-3 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5908-62-3 ]

* 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 [ 5908-62-3 ]

[ 5908-62-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5908-62-3 ]
  • [ 99368-67-9 ]
  • 2-(5-nitro-3-(trifluoromethyl)pyridin-2-yl)isothiazolidine 1,1-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 140℃; for 0.666667h;Inert atmosphere; Microwave irradiation; To 2-choro-5-nitro-3-trifluoromethypyridine (056 g, 2.48 mmo) and isothiazoHdine 1,1- dioxide (060 g, 496 mmo) in 1,4-dioxane (12 m) were added Cs2003 (0.81 g, 2.48 mmo) and argon was bubbed though the mixture for 10 mm. Then Xantphos (287 mg, 0,50 mrnoD and Pd2(dba)3 (114 mg, 0.124 mmoD were added. The reaction mixture was stirred for 40 mm at 140°C in a microwave oven. The mixture was fi?tered through a pad of C&ite and the sovent was evaporated. The crude product was purified by flash co?umn chromatography on sihca ge (cyciohexane/AcOEt 100/0 to 50/50) to afford 2-(5- nitro-3-(trifluoromethy)pyridmn-2-y)isothiazoidine 1,1-dioxide. M/z = 312 [M+H]+, Rt = 0.87 mm (U PLC Method 32).
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