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[ CAS No. 13205-48-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13205-48-6
Chemical Structure| 13205-48-6
Chemical Structure| 13205-48-6
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Product Details of [ 13205-48-6 ]

CAS No. :13205-48-6 MDL No. :MFCD00002555
Formula : C8H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :KWHCPERWLHBLOT-UHFFFAOYSA-N
M.W : 168.21 Pubchem ID :83230
Synonyms :

Calculated chemistry of [ 13205-48-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.12
TPSA : 62.6 Ų

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) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.74
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 2.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.221 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -3.71
Solubility : 0.0329 mg/ml ; 0.000195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.26
Solubility : 0.92 mg/ml ; 0.00547 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 13205-48-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13205-48-6 ]

* 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 [ 13205-48-6 ]
  • Downstream synthetic route of [ 13205-48-6 ]

[ 13205-48-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 3446-90-0 ]
  • [ 13205-48-6 ]
  • [ 3446-89-7 ]
YieldReaction ConditionsOperation in experiment
83 %Chromat. With oxygen; potassium carbonate In water at 90℃; General procedure: In a 5 ml glass flask, catalyst (10 mg, containing 0.2 molpercent Pd), alcohol(0.5 mmol), K2CO3 (104 mg, 0.75 mmol) and H2O or toluene(2 mL) were added and reaction mixture was stirred continuously at90 °C for the desired time under O2 atmosphere (from a balloon). Then,in the case of water as solvent, products were extracted with ethylacetate and the catalyst was recovered by an external magnet. Yields ofdesired products were determined by gas chromatography.
Reference: [1] Applied Catalysis A: General, 2018, vol. 563, p. 185 - 195
  • 2
  • [ 13205-48-6 ]
  • [ 3446-89-7 ]
Reference: [1] ACS Catalysis, 2018, p. 11134 - 11139
  • 3
  • [ 42445-18-1 ]
  • [ 119-53-9 ]
  • [ 13205-48-6 ]
  • [ 3446-89-7 ]
Reference: [1] Journal of Polymer Science, Part A: Polymer Chemistry, 2013, vol. 51, # 8, p. 1865 - 1871
  • 4
  • [ 13205-48-6 ]
  • [ 81104-42-9 ]
Reference: [1] Patent: US6265426, 2001, B1,
  • 5
  • [ 13205-48-6 ]
  • [ 190788-58-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 9, p. 2482 - 2486[2] Angew. Chem., 2017, vol. 129, # 9, p. 2522 - 2526,5
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