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[ CAS No. 7134-41-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Chemical Structure| 7134-41-0
Chemical Structure| 7134-41-0
Structure of 7134-41-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7134-41-0 ]

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 :

Calculated chemistry of [ 7134-41-0 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 7134-41-0 ]

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:
GHS Pictogram:

Application In Synthesis of [ 7134-41-0 ]

* 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 [ 7134-41-0 ]

[ 7134-41-0 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 305-80-6 ]
  • [ 7134-41-0 ]
YieldReaction ConditionsOperation in experiment
With sodium sulfide Reduktion des erhaltenen Disulfids mit Aluminiumamalgam;
With potassium sulphide Reduktion des erhaltenen Disulfids mit Aluminiumamalgam;
  • 2
  • [ 1161-11-1 ]
  • [ 7134-41-0 ]
YieldReaction ConditionsOperation in experiment
With ammonium chloride; zinc
With rac-cysteine pH 6.0;
  • 3
  • [ 7134-41-0 ]
  • [ 80841-78-7 ]
  • [ 111738-22-8 ]
YieldReaction ConditionsOperation in experiment
58% With triethylamine In dichloromethane for 3h; Ambient temperature;
  • 4
  • [ 7134-41-0 ]
  • [ 1161-11-1 ]
YieldReaction ConditionsOperation in experiment
With cysteine disulfide pH 6.0;
  • 5
  • [ 111738-19-3 ]
  • [ 7134-41-0 ]
YieldReaction ConditionsOperation in experiment
39% With Dowex 50W-X2 (H-form) In methanol; water
  • 8
  • [ 121-57-3 ]
  • [ 7134-41-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 2: 39 percent / Dowex 50W-X2 (H-form) / methanol; H2O
YieldReaction ConditionsOperation 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.)
  • 15
  • [ 7134-41-0 ]
  • 4-H2NC6H4SbCl2 [ No CAS ]
  • [ 872792-06-8 ]
  • 16
  • [ 7134-41-0 ]
  • 4-chloromethyl-2-methylquinoline hydrochloride salt [ No CAS ]
  • sodium 4-((2-methylquinolin-4-yl)methylthio)benzenesulfonate [ No CAS ]
YieldReaction ConditionsOperation 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.
  • 20
  • [ 7134-41-0 ]
  • C25H27N3O5S2 [ No CAS ]
YieldReaction ConditionsOperation 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
  • 21
  • [ 7134-41-0 ]
  • 2-(1-acetyl-3-((4-(((2-methylquinolin-4-yl)methyl)thio)phenyl)sulfonamido)azetidin-3-yl)-N-hydroxyacetamide [ No CAS ]
YieldReaction ConditionsOperation 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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