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[ CAS No. 1208-88-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1208-88-4
Chemical Structure| 1208-88-4
Structure of 1208-88-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1208-88-4 ]

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Product Details of [ 1208-88-4 ]

CAS No. :1208-88-4 MDL No. :MFCD01666578
Formula : C13H10OS Boiling Point : No data available
Linear Structure Formula :- InChI Key :VDNBWBPUFMZCEW-UHFFFAOYSA-N
M.W : 214.28 Pubchem ID :71023
Synonyms :

Calculated chemistry of [ 1208-88-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.39
TPSA : 42.37 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.35
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 3.78
Consensus Log Po/w : 3.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.034 mg/ml ; 0.000159 mol/l
Class : Soluble
Log S (Ali) : -4.12
Solubility : 0.0161 mg/ml ; 0.000075 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00224 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.44

Safety of [ 1208-88-4 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1208-88-4 ]

* 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.

  • Downstream synthetic route of [ 1208-88-4 ]

[ 1208-88-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1208-87-3 ]
  • [ 1208-88-4 ]
  • 2
  • [ 3321-92-4 ]
  • [ 1208-88-4 ]
  • [ 1355360-71-2 ]
  • 3
  • [ 1208-88-4 ]
  • [ 1208-87-3 ]
  • 4
  • [ 1208-88-4 ]
  • [ 66-39-7 ]
YieldReaction ConditionsOperation in experiment
92% With urea hydrogen peroxide adduct; In ethanol; at 20℃; for 0.25h; Organic sulfide (1.0 mmol), UHP (5.0 mmol) and catalyst (0.05 mmol) were stirred in ethanol (5 mL) at room temperature and the progress of the reaction was monitored using thin layer chromatography (TLC). After completion of the reaction, precipitate formed was filtered off, washed with cold ethanol and dried to obtain the pure organic sulfone. In case of soluble organic sulfones, solvent was evaporated under reduced pressure; residue was triturated with dichloromethane (5 mL) and filtered to remove the insoluble urea and catalyst. The filtrate containing sulfone was dried and recrystallized from dichloromethane/hexane mixture.
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Technical Information

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