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[ CAS No. 536-57-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 536-57-2
Chemical Structure| 536-57-2
Structure of 536-57-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 536-57-2 ]

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Product Details of [ 536-57-2 ]

CAS No. :536-57-2 MDL No. :MFCD00058979
Formula : C7H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :FXJVNINSOKCNJP-UHFFFAOYSA-N
M.W : 156.20 Pubchem ID :10818
Synonyms :

Calculated chemistry of [ 536-57-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.58
TPSA : 56.51 ?2

Pharmacokinetics

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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.17 mg/ml ; 0.0075 mol/l
Class : Soluble
Log S (Ali) : -2.28
Solubility : 0.812 mg/ml ; 0.0052 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.957 mg/ml ; 0.00612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 536-57-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 536-57-2 ]

* 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 [ 536-57-2 ]

[ 536-57-2 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 536-57-2 ]
  • [ 121-18-6 ]
  • [ 68227-75-8 ]
  • 2
  • [ 536-57-2 ]
  • [ 121-18-6 ]
  • 3-acetylamino-4-(2-amino-toluene-4-sulfonyl)-benzenesulfonic acid [ No CAS ]
  • 3
  • [ 536-57-2 ]
  • [ 538-28-3 ]
  • [ 42040-71-1 ]
  • 5
  • [ 3839-35-8 ]
  • [ 536-57-2 ]
  • [ 111-27-3 ]
  • 6
  • [ 120-72-9 ]
  • [ 536-57-2 ]
  • [ 55577-25-8 ]
  • 7
  • [ 536-57-2 ]
  • [ 106-49-0 ]
  • [ 599-66-6 ]
YieldReaction ConditionsOperation in experiment
82% With copper; isopentyl nitrite; In acetonitrile; at 0 - 25℃; for 12h;Schlenk technique; Inert atmosphere; General procedure: Arylamine (1) (0.5 mmol),Cu powder (1.5 mmol, 96 mg), arylsulfinic acid (2) (1.5 mmol) and acetonitrile (1 mL)were added to a dry Schlenk tube equipped with a magnetic stir bar, and then isoamylnitrite (1.5 mmol, 175.5 mg) in 1 mL of acetonitrile was injected slowly into the tubeat 0 oC under nitrogen atmosphere. After a 1 h stirring at this temperature, the tubewas kept at room temperature for 11-23 h under nitrogen atmosphere. The resultingsolution was concentrated by a rotary evaporator, and the residue was purified bycolumn chromatography on silica gel to provide the desired product (3a-u).
  • 8
  • [ 536-57-2 ]
  • [ 6563-13-9 ]
  • 6-methoxy-2-(p-methylbenzenesulfonyl)quinoline [ No CAS ]
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