There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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. : | 150374-99-5 | MDL No. : | MFCD08274725 |
Formula : | C11H13ClO4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BSRSTUAZWZWGRT-UHFFFAOYSA-N |
M.W : | 276.74 | Pubchem ID : | 11011277 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 65.19 |
TPSA : | 68.82 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 2.54 |
Log Po/w (XLOGP3) : | 3.1 |
Log Po/w (WLOGP) : | 3.65 |
Log Po/w (MLOGP) : | 2.31 |
Log Po/w (SILICOS-IT) : | 1.98 |
Consensus Log Po/w : | 2.71 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.51 |
Solubility : | 0.0863 mg/ml ; 0.000312 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.21 |
Solubility : | 0.0169 mg/ml ; 0.0000612 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.84 |
Solubility : | 0.0404 mg/ml ; 0.000146 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.02 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 | UN#: | 3261 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
81.1% | Stage #1: With triethylamine In dichloromethane at 20 - 25℃; for 2.08333 h; Stage #2: With thionyl chloride In N,N-dimethyl-formamide at 20 - 25℃; for 2.25 h; |
Sodium 4-hydroxybenzenesulfonate (3) (1.0 g, 0.0049 mol),Addition of a solution of DCM (6 ml) and TEA (1.0 g, 0.0098 mol) in pivaloyl chloride (0.84 g, 0.0069 mol) is carried out dropwise at 20-25 ° C. under magnetic stirring in about 5 minutes. The mixtureContinue stirring at 20-25 ° C for 2 hours while monitoring with HPLC. After completion of the reaction,DMF (0.11 g, 0.0015 mol) was added,Thionyl chloride (0.77 g, 0.0064 mol) is added dropwise at 20-25 ° C. over 15 minutes. The mixtureWhile monitoring by HPLC,Stirring is continued for 2 hours at this temperature. After completion of the reaction,The solvent was removed by evaporation under reduced pressure,Toluene (10 ml) was added,The salt was filtered off,The solvent is concentrated under reduced pressure. To the resulting residue,5 ml of n-hexane was added,next,It was cooled to 0 ° C.,The resulting suspension is filtered,Wash the product with n-hexane. 1.1 g of a pale yellow solid (81.1percent). |
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