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

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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   1~13

  • 1
  • [ 4903-09-7 ]
  • [ 2181-42-2 ]
  • 2-(3-chloro-4-methoxyphenyl)oxirane [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With potassium hydroxide; In dimethyl sulfoxide; at 40℃; for 7h;Inert atmosphere; To a mixture of <strong>[4903-09-7]3-chloro-4-methoxybenzaldehyde</strong> (2.00 g,11.7 mmol) and trimethylsulfonium iodide (3.35 g, 16.4 mmol) inDMSO (12 mL) was added potassium hydroxide (0.920 g,16.4 mmol). After stirring at 40 C for 7 h, the reaction mixturewas diluted with EtOAc (50 mL) and washed with H2O (100 mL).The aqueous layer was extracted with EtOAc (50 mL). To the combinedorganic layer was added toluene (100 mL), and the wholewas washed with H2O (100 mL), dried over Na2SO4, filtered andconcentrated in vacuo to give 2.25 g (quant.) of the title compoundas a pale yellow oil. The obtained compound 12a was used in thenext reaction without further purification. 1H NMR (300 MHz,CDCl3) d: 2.77 (1H, dd, J = 5.3, 2.6 Hz), 3.13 (1H, dd, J = 5.3,4.0 Hz), 3.80 (1H, dd, J = 4.0, 2.6 Hz), 3.90 (3H, s), 6.90 (1H, d,J = 8.4 Hz), 7.16 (1H, dd, J = 8.5, 2.1 Hz), 7.28 (1H, d, J = 2.2 Hz).
  • 2
  • [ 13726-16-4 ]
  • [ 2181-42-2 ]
  • 2-(4-Chloro-3-methoxy-phenyl)-oxirane [ No CAS ]
  • 3
  • [ 1794-45-2 ]
  • [ 2181-42-2 ]
  • [ 176723-06-1 ]
  • 4
  • [ 32024-15-0 ]
  • [ 2181-42-2 ]
  • 2-(3-Iodo-4,5-dimethoxy-phenyl)-oxirane [ No CAS ]
  • 5
  • [ 14615-72-6 ]
  • [ 2181-42-2 ]
  • [ 50841-47-9 ]
  • 6
  • [ 51179-18-1 ]
  • [ 2181-42-2 ]
  • [ 484-29-7 ]
  • [ 827303-64-0 ]
  • 7
  • [ 31739-56-7 ]
  • [ 2181-42-2 ]
  • [ 1001053-74-2 ]
  • 8
  • [ 17159-79-4 ]
  • [ 2181-42-2 ]
  • [ 171361-65-2 ]
YieldReaction ConditionsOperation in experiment
With 2,8,9-tris(2-methylpropyl)-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane; In acetonitrile; at 0 - 20℃; for 1.5h;Product distribution / selectivity; Procedure 9b; A mixture of 2,8,9-triisobutyl-2,5,8,9-tetraaza-1-phosphabicyclo[3.3.3]undecane (1.14 ml, 3.94 mmol) and acetonitrile (15 ml) was added to a stirred suspension of trimethylsulphonium iodide (0.81 g, 3.97 mmol) and ethyl 4-oxocyclohexanecarboxylate (0.563 g, 3.31 mmol) at 0 0C. The mixture was stirred at 0 0C for 30 minutes then allowed to warm to room temperature and stirred for a further 1 hour. The reaction mixture was concentrated under reduced pressure then diluted with diethyl ether. The resulting suspension was stirred for 30 minutes then filtered and the filter cake was washed with more diethyl ether. The combined ethereal phases were concentrated under reduced pressure and the residue was chromatographed on SiO2 (Biotage 25M column) eluting with a gradient of 5%-15% EtOAc/cyclohexane to give a -60:40, trans:cis mixture of the title compound as a colourless oil (250 mg); <n="30"/>1 H NMR (400 MHz, CDCI3): delta 4.16 (2H both isomers, q), 2.65 (2H trans isomer, s), 2.62 (2H cis isomer, s), 2.35-2.48 (1 H both isomers, m), 1.68-2.14 (6H both isomers, m), 1.37- 1.52 (2H both isomers, m), 1.27 (3H both isomers, t).
  • 9
  • [ 2923-66-2 ]
  • [ 2181-42-2 ]
  • [ 1147939-72-7 ]
YieldReaction ConditionsOperation in experiment
Example 24 Preparation of 2-(3-chloro-4-fluorophenyl)-2-methyloxirane[0389] The title compound was prepared by following general procedure 3 DMSO was added to NaH (1 equiv ) and heated to 65 0C for 1 h THF was added at the same temperature and heated for another 10 mm After 10 mm , the reaction mixture was cooled to 00C T?methylsulfomum iodide (1 equiv ) was added and stirred for 10 mm after which the solution of l-(3-chloro-4-fluorophenyl)ethanone (1 equiv ) in THF was added dropwise After complete addition, the reaction mixture was stirred at RT for 2 h The product was detected by LCMS and the reaction mixture was poured into ice water, extracted in diethyl ether (4 x 5OmL), dried over Na2SO4 and concentrated at 25 0C to obtain the product
Example 28A [0445] DMSO was added to NaH (1 equiv) and heated to 65 0C for 1 h. THF was added at same temperature and heated for another 10 min. After 10 min, reaction mixture was cooled to 0 0C. Trimethylsulfonium iodide (1 equiv) was added and stirred for 10 min after which the solution of l-(3-chloro-4-fluorophenyl)ethanone (1 equiv) in THF was added dropwise. After complete addition, reaction mixture was stirred at RT for 2 h. Product was detected by LCMS. Reaction mixture was poured in ice water. Product was extracted with diethyl ether (4x50 mL), dried over sodium sulfate and concentrated under vacuum at 25 0C to get the product.
  • 10
  • [ 885167-81-7 ]
  • [ 2181-42-2 ]
  • [ 1400997-49-0 ]
YieldReaction ConditionsOperation in experiment
26% EXAMPLE 120(RS)-N-(5-Bromopyridin-2-yl)-3-methyl-5-(morpholin-2-yl)pyridin-2-aminea) (RS)-2-Bromo-3-methyl-5-(oxiran-2-yl)pyridineTo a stirred suspension of sodium hydride (1.01 g) in THF (20 ml) was added dropwise over 5 min a solution of trimethylsulfonium iodide (4.69 g) in DMSO (20 ml). The reaction mixture was stirred for 5 min and then cooled to 0 C. A solution of <strong>[885167-81-7]6-bromo-5-methylnicotinaldehyde</strong> (4.6 g, CAS 885167-81-7) in THF (15 ml) was added dropwise. The reaction mixture was stirred at 0 C. for 30 min and then at room temperature overnight. The mixture was then poured into EtOAc/Et2O (1:1) and washed with saturated brine. The organic layer was dried over Na2SO4 and concentrated in vacuo. The residue was purified by flash column chromatography (silica gel; gradient: 0% to 50% EtOAc in hexanes) to afford (RS)-2-bromo-3-methyl-5-(oxiran-2-yl)pyridine (1.26 g, 26%) as a colourless oil. MS (ISP): 216.1 ([{81 Br}M+H]+), 214.1 ([{79Br}M+H]+).
26% To a stirred suspension of sodium hydride (1.01 g) in THF (20 ml) was added dropwise over 5 min a solution of trimethylsulfonium iodide (4.69 g) in DMSO (20 ml). The reaction mixture was stirred for 5 minand then cooled to 0 C. A solution of <strong>[885167-81-7]6-bromo-5-methylnicotinaldehyde</strong> (4.6 g, CAS 885167-81-7) in THF (15 ml) was added dropwise. The reaction mixture was stirred at 0 C for 30 min and then at room temperature overnight. The mixture was then poured into EtOAc/Et20 (1: 1) and washed with saturated brine. The organic layer was dried over Na2S04 and concentrated in vacuo. The residue was purified by flash column chromatography (silica gel; gradient: 0% to 50% EtOAc in hexanes) to afford (RS)-2-bromo-3-methyl-5-(oxiran-2- yl)pyridine (1.26 g, 26%) as a colourless oil. MS (ISP): 216.1 ([{ 81Br}M+H]+), 214.1([{79Br}M+H]+).
  • 11
  • [ 22929-52-8 ]
  • [ 2181-42-2 ]
  • [ 185-61-5 ]
YieldReaction ConditionsOperation in experiment
1% Step 1. Synthesis of Intermediate 5-2. To a mixture of trimethylsulfoxonium iodide (28.3 g, 139 mmol) in DMSO (60 mL) was added NaH (5.55 g, 60percent in mineral oil, 139 mmol) in portions at 5 °C under N2 and the mixture was stirred at 5 °C for 30 mins. Dihydrofuran-3(2H)- one (10 g, 116 mmol) in DMSO (40 mL) was added dropwise while maintaining the temperature below 15 °C and the resulting mixture was stirred at 15 °C for 20 hrs. The reaction was quenched at 10 °C with water (200 mL) and extracted with MTBE (2 x 200 mL). The combined organic phases were washed with brine (200 mL), dried over Na2SO4, filtered and concentrated and the residue was purified by silica gel chromatography (0percent~40percent EtOAc in PE) to afford Intermediate 5-2 (100 mg, 1percent) as a colorless oil. (0326) 1H NMR (400 MHz, CDCl3) delta 4.12-3.93 (m, 3H), 3.68 (d, J = 10.4Hz, 1H), 3.05 (d, J = 4.4Hz, 1H), 2.96 (d, J = 4.4Hz, 1H), 2.37-2.25 (m, 1H), 2.02-1.92 (m, 1H).
  • 12
  • [ 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).
  • 13
  • [ 635712-99-1 ]
  • [ 2181-42-2 ]
  • 2-(benzyloxy)-5-(oxiran-2-yl)pyridine [ No CAS ]
YieldReaction ConditionsOperation in experiment
A solution trimethylsulfonium iodide (495 mg, 2.43 mg) in DMSO (7.5 mL) was added dropwise to a suspension of NaH (prepared from NaH, 101 mg, 2.53 mmol, 60 % in mineral oil by washing with Et20) in THF (7.5 mL) at 0 C. The mixture was stirred at 0 C for 30 min and a solution of <strong>[635712-99-1]6-benzyloxynicotinaldehyde</strong> (450 mg, 2.11 mmol) in THF (3 mL) was added dropwise. The cooling bath was removed and the mixture was stirred at rt for 1 h and poured onto ice. The mixture was extracted with EtOAc and the combined extracts washed with H2O, brine, dried over MgSCU and concentrated to give a quantitative yield of the sub-title compound that was used in the next step without further purification.
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