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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 35856-62-3 | MDL No. : | MFCD03250329 |
Formula : | C5H10ClNO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QQJYAXDCMMXECR-UHFFFAOYSA-N |
M.W : | 183.66 | Pubchem ID : | 11298344 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 44.61 |
TPSA : | 45.76 Ų |
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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 1.94 |
Log Po/w (XLOGP3) : | 1.14 |
Log Po/w (WLOGP) : | 1.66 |
Log Po/w (MLOGP) : | 0.7 |
Log Po/w (SILICOS-IT) : | 0.46 |
Consensus Log Po/w : | 1.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.63 |
Solubility : | 4.3 mg/ml ; 0.0234 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.7 |
Solubility : | 3.71 mg/ml ; 0.0202 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.15 |
Solubility : | 13.1 mg/ml ; 0.0714 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 | UN#: | 3265 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With sulfuryl dichloride; triethylamine In dichloromethane at 0 - 20℃; for 2 h; | Example 1: Piperidine-l-sulfonyl chloride To a solution of sulfurylchloride (238 g, 1.76 moles) in dichloromethane (500 ml), a mixture of piperidine (100 g, 1.17 moles) and triethylamine (178 g, 1.76 moles) in dichloromethane (500 ml) was added at 0 °C - 5 °C. The reaction mass was warmed to room temperature, stirred for 2 hours, and quenched in ice cold water. After washing with water (2 x 5 volumes), the organic layer was separated organic layer. The reaction mass was dried over sodium sulfate and solvent evaporated off to obtain oily residue (151.3g, 70percent yield). The FontWeight="Bold" FontSize="10" H NMR spectra of the resulting solid was obtained to reveal the following spectral peaks: FontWeight="Bold" FontSize="10" H NMR (300 MHz, CDC13) δ =1.58-1.62(m, 2H), 1.69- 1.83(m, 4H), 3.31-3.42(m, 4H) |
46% | With sulfuryl dichloride In diethyl ether at -78 - 20℃; for 3 h; | To 0.95mL (11. 7mmol) of sulfuryl chloride in 20 mL ether was added dropwise 2.3mL (23. 4mmol) of piperidine at-78° C. The reaction was stirred at rt for 3hrs. The insoluble solid was removed by filtration and the filtrate was washed with 1 N HCI, sat NaHCO3 and brine. The organic layer was dried over MgS04, filtered and the filtrate was concentrated to dryness to give 1. 00g of 10004b. yield 46percent |
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