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[ CAS No. 2181-42-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2181-42-2
Chemical Structure| 2181-42-2
Structure of 2181-42-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2181-42-2 ]

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Product Details of [ 2181-42-2 ]

CAS No. :2181-42-2 MDL No. :MFCD00011632
Formula : C3H9IS Boiling Point : -
Linear Structure Formula :[S(CH3)3]I InChI Key :VFJYIHQDILEQNR-UHFFFAOYSA-M
M.W : 204.07 Pubchem ID :75127
Synonyms :

Calculated chemistry of [ 2181-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.98
TPSA : 25.3 ?2

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) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : -2.5
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : -0.71
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.26 mg/ml ; 0.0062 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 2.58 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.03
Solubility : 19.1 mg/ml ; 0.0935 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 2181-42-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2181-42-2 ]

* 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 [ 2181-42-2 ]

[ 2181-42-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 13726-16-4 ]
  • [ 2181-42-2 ]
  • 2-(4-Chloro-3-methoxy-phenyl)-oxirane [ No CAS ]
  • 2
  • [ 359-41-1 ]
  • [ 67442-07-3 ]
  • [ 2181-42-2 ]
  • [ 1388149-59-4 ]
YieldReaction ConditionsOperation in experiment
49% To a solution of trimethylsulfonium iodide (41.51 g, 203.9 mmol) in THF (335.3 mL)at -30 °C was added lithium bis(trimethylsilyl)amide (1M in heptane, 203.9 mL, 203.9mmol) portionwise over 45 mills. After stirring for 30 mins, 3,3,3-trifluoro-1,2- epoxypropane (14 g, 124.9 mmol) was added at -20 °C over 15 mill, and the mixture was allowed to warm to RT and stirred for 3 h and 10 mm. The slurry was then added portionwise to an ice-cold solution of <strong>[67442-07-3]2-chloro-N-methoxy-N-methylacetamide</strong> (28.05g, 203.9 mmol) in NMP (75.7 mL). The resulting mixture was allowed to warm to RT and stirred for 1 day before dilution with EtOAc. The organic layer was washed with NaHCO3 (sat. aq. sol.) and the washings extracted with EtOAc. The organic layers were combined, dried (MgSO4) and evaporated. The residue was purified by column chromatography (silica gel; n-heptane/EtOAc 100/0 to 70/30) to yield 1-1 (13.8 g,49percent).
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