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[ CAS No. 701-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 701-34-8
Chemical Structure| 701-34-8
Structure of 701-34-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 701-34-8 ]

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Product Details of [ 701-34-8 ]

CAS No. :701-34-8 MDL No. :MFCD00051977
Formula : C6H6BrNO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :STYQHICBPYRHQK-UHFFFAOYSA-N
M.W : 236.09 Pubchem ID :69696
Synonyms :

Calculated chemistry of [ 701-34-8 ]      Expand+

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 : 45.14
TPSA : 68.54 ?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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 1.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.75 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.936 mg/ml ; 0.00396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.355 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 701-34-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 701-34-8 ]

* 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 [ 701-34-8 ]

[ 701-34-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 1007-03-0 ]
  • [ 701-34-8 ]
  • [ 949722-51-4 ]
  • 2
  • [ 19955-99-8 ]
  • [ 701-34-8 ]
  • (E)-4-bromo-N-(3-vinylbenzylidene)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% With pyrrolidine; In dichloromethane; at 60℃;Molecular sieve; Inert atmosphere; Sealed tube; General procedure: [18] In a pressure vial (25 mL), molecular sieves 4 ? (1 g/mol) were added and framed dried for 30 s twice. After cooling down under Ar, aldehyde (2.1 mmol), pyrrolidine (0.17 mmol) and p-toluenesulfonamide(1.75 mmol) were added, then anhydrous DCM(3 mL) was added. The mixture was stirred at 60 C overnight. Thereactionwas filtered through a short pad of Celite and washed withEtOAc, the solvent was then evaporated under reduced pressureand the residue was recrystallized with ethyl acetate/petroleumether (20:80) to obtain the desired N-sulfonylimines. Due to thechemical instability of these compounds on silica gel, most wereused directly after only minimal purification.
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