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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. : | 7134-41-0 | MDL No. : | MFCD23160741 |
Formula : | C6H6O3S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ULBNVDPBWRTOPN-UHFFFAOYSA-N |
M.W : | 190.24 | Pubchem ID : | 97488 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 43.55 |
TPSA : | 101.55 Ų |
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) : | -8.4 cm/s |
Log Po/w (iLOGP) : | 0.35 |
Log Po/w (XLOGP3) : | -1.33 |
Log Po/w (WLOGP) : | 2.3 |
Log Po/w (MLOGP) : | 1.36 |
Log Po/w (SILICOS-IT) : | 0.51 |
Consensus Log Po/w : | 0.64 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -0.52 |
Solubility : | 57.6 mg/ml ; 0.303 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.3 |
Solubility : | 94.6 mg/ml ; 0.497 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.86 |
Solubility : | 2.63 mg/ml ; 0.0138 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.33 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405 | UN#: | 2811 |
Hazard Statements: | H301+H311+H331-H315-H319 | 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 |
---|---|---|
With sodium sulfide Reduktion des erhaltenen Disulfids mit Aluminiumamalgam; | ||
With potassium sulphide Reduktion des erhaltenen Disulfids mit Aluminiumamalgam; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium chloride; zinc | ||
With rac-cysteine pH 6.0; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | With triethylamine In dichloromethane for 3h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With cysteine disulfide pH 6.0; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | With Dowex 50W-X2 (H-form) In methanol; water |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
und Reduktion des erhaltenen Disulfids mit Aluminiumamalgam; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
und Reduktion des erhaltenen Disulfids mit Aluminiumamalgam; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 2: 39 percent / Dowex 50W-X2 (H-form) / methanol; H2O |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
P.3 Synthesis of 4-mercaptobenzenesulfonic acid Then, 6.0 g of dianilinium 4,4'-dithiobis(benzenesulfonate) was subjected to ion-exchange column chromatography (about 28 ml of Dowex 50W-X2, 100-200 mesh, H-form was filled into a column), and eluted with a mixed solvent of methanol and water (2/1, v/v). Acidic fractions were concentrated to dryness under reduced pressure, and the residue was dissolved in 100 ml of methanol. To the solution were added 6.1 g of triphenylphosphine and about 1 ml of water, and the mixture was stirred overnight. The solvent was then evaporated under reduced pressure. The residue was dissolved in 60 ml of dichloromethane, and extracted twice with water (100 ml, 50 ml). The aqueous layer was washed with dichloromethane (50 ml*4), and concentrated to dryness under reduced pressure. The residue was dissolved in 50 ml of dioxane, and the insoluble materials were separated by filtration. Under reduced pressure, dioxane was evaporated, and the resulting syrup was crystallized from benzene to give 1.6 g of the captioned compound as pale orange yellow crystals (melting point: 99° to 101° C.) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide In isopropyl alcohol at 40 - 70℃; for 32h; Inert atmosphere; | To a solution of 4-(chloromethyl)-2-methylquinoline hydrochloride (13.2 g, 60 mmol, 1.0 eq) in iPrOH (300mL) was added NaOH(1M, 283 mL) followed by 4-mercaptobenzenesulfonic acid (15.6 g, 80 mmol, 1.4 eq.). The reaction medium was heated at 70 for 14 h and then at 40 for 18h. After evaporation of the isopropanol, the product was washed with ethyl acetate (3*100mL) and dried under vacuum. 48g of the sodium 4-((2-methylquinolin-4-yl)methylthio)benzenesulfonate were obtained as a light yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: sodium hydroxide / isopropyl alcohol / 32 h / 40 - 70 °C / Inert atmosphere 2: trichlorophosphate; phosphorus pentachloride / 2 h / Inert atmosphere; Reflux |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1: sodium hydroxide / isopropyl alcohol / 32 h / 40 - 70 °C / Inert atmosphere 2: trichlorophosphate; phosphorus pentachloride / 2 h / Inert atmosphere; Reflux 3: triethylamine / dichloromethane / 4 - 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 4 steps 1: sodium hydroxide / isopropyl alcohol / 32 h / 40 - 70 °C / Inert atmosphere 2: trichlorophosphate; phosphorus pentachloride / 2 h / Inert atmosphere; Reflux 3: triethylamine / dichloromethane / 4 - 20 °C / Inert atmosphere 4: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 5 steps 1: sodium hydroxide / isopropyl alcohol / 32 h / 40 - 70 °C / Inert atmosphere 2: trichlorophosphate; phosphorus pentachloride / 2 h / Inert atmosphere; Reflux 3: triethylamine / dichloromethane / 4 - 20 °C / Inert atmosphere 4: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere 5: triethylamine / tetrahydrofuran / 0.75 h / 0 °C / Inert atmosphere |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 6 steps 1: sodium hydroxide / isopropyl alcohol / 32 h / 40 - 70 °C / Inert atmosphere 2: trichlorophosphate; phosphorus pentachloride / 2 h / Inert atmosphere; Reflux 3: triethylamine / dichloromethane / 4 - 20 °C / Inert atmosphere 4: hydrogenchloride / dichloromethane; 1,4-dioxane / 20 °C / Inert atmosphere 5: triethylamine / tetrahydrofuran / 0.75 h / 0 °C / Inert atmosphere 6: hydroxylamine; potassium cyanide / tetrahydrofuran; water; methanol / 17 h / 20 °C / Inert atmosphere |
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