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[ CAS No. 932-93-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 932-93-4
Chemical Structure| 932-93-4
Chemical Structure| 932-93-4
Structure of 932-93-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 932-93-4 ]

CAS No. :932-93-4 MDL No. :MFCD03990651
Formula : C6H4O2S Boiling Point : -
Linear Structure Formula :- InChI Key :JJUMWUDQTQMMGT-UHFFFAOYSA-N
M.W : 140.16 Pubchem ID :1415677
Synonyms :

Calculated chemistry of [ 932-93-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.09
TPSA : 62.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.37
Log Po/w (MLOGP) : -0.27
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 1.18

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.14 mg/ml ; 0.0295 mol/l
Class : Very soluble
Log S (Ali) : -1.75
Solubility : 2.47 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.54
Solubility : 4.08 mg/ml ; 0.0291 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 932-93-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338-P304+P340-P405 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 932-93-4 ]

* 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.

  • Upstream synthesis route of [ 932-93-4 ]
  • Downstream synthetic route of [ 932-93-4 ]

[ 932-93-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 3140-92-9 ]
  • [ 68-12-2 ]
  • [ 932-93-4 ]
YieldReaction ConditionsOperation in experiment
22%
Stage #1: With n-butyllithium In tetrahydrofuran; hexane at -78 - 0℃; for 0.5 h; Inert atmosphere
Stage #2: at 20℃; for 2 h; Inert atmosphere
Stage #3: With tert.-butyl lithium In tetrahydrofuran; hexane; pentane at -78 - 20℃; Inert atmosphere
General procedure: To a solution of 2,5-dibromothiophene 3a (0.5 g, 2.07 mmol) in THF (20 ml) an n-butyllithium solution (2.5 M in hexanes, 0.91 ml,2.28 mmol, 1.1 equiv.) was carefully added at -78 °C under argon and theeaction mixture was slowly allowed to warm to 0 °C within 30 min. Anhydrousdimethylformamide (182 mg, 2.48 mmol, 1.2 equiv.) was then added and thereaction was stirred at room temperature for 2 h. A t-butyllithium solution (1.7 M in pentane, 1.58 ml, 2.69 mmol, 1.3equiv.) was added at -78 °Cand the reaction mixture was stirred for 5 min. Anhydrous dimethylformamide (1 ml,excess) was then added and the reaction was stirred at room temperatureovernight.  The solution was poured intoaq HCl (1N, 10 ml) and stirred for 20 min. After neutralisation by aq NaHCO31N, 10 ml), the water phase was extracted with dichloromethane (3 x 30 ml).The combined organic portions were dried over anhydrous MgSO4and the solvent was removed in vacuo. The chromatography of the crude mixtureon silica gel (hexane-ethyl acetate 6:1) yielded the dicarbaldehyde 8a (123 mg, 42percent) as a yellow amorphous solid
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 22, p. 2795 - 2798
[2] Journal of the American Chemical Society, 1995, vol. 117, # 9, p. 2467 - 2478
  • 2
  • [ 1487-22-5 ]
  • [ 68-12-2 ]
  • [ 932-93-4 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 18, p. 4854 - 4857
  • 3
  • [ 19259-06-4 ]
  • [ 68-12-2 ]
  • [ 932-93-4 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1967, p. 2495 - 2507
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