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[ CAS No. 211235-87-9 ] {[proInfo.proName]}

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Chemical Structure| 211235-87-9
Chemical Structure| 211235-87-9
Structure of 211235-87-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 211235-87-9 ]

CAS No. :211235-87-9 MDL No. :MFCD01651767
Formula : C8H6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :OYWUVHMKKSZDJH-UHFFFAOYSA-N
M.W : 198.20 Pubchem ID :3430937
Synonyms :

Calculated chemistry of [ 211235-87-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.96
TPSA : 80.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 3.18 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -2.19
Solubility : 1.27 mg/ml ; 0.00641 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.6
Solubility : 4.98 mg/ml ; 0.0251 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.85

Safety of [ 211235-87-9 ]

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

Application In Synthesis of [ 211235-87-9 ]

* 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 [ 211235-87-9 ]

[ 211235-87-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 68-12-2 ]
  • [ 126213-50-1 ]
  • [ 211235-87-9 ]
  • [ 204905-77-1 ]
  • 2
  • [ 75-27-4 ]
  • [ 126213-50-1 ]
  • [ 211235-87-9 ]
  • [ 204905-77-1 ]
YieldReaction ConditionsOperation in experiment
43%; 22% General procedure: To a 50 mL of Schlenk tube were added 1 or 3 (0.2 mmol, 1.0 equiv), Pd(OAc)2 (10 mol%), dppf (10 mol%) under air, followed by K3PO4·3H2O (0.3 mmol, 1.5 equiv) and Ag2CO3 (0.3 mmol, 1.5 equiv) . The mixture was then evacuated and back filled with N2 (3 times). Bromodichoromethane (0.4 mmol, 2.0 equiv), Ac2O (2 mmol, 190 uL) and CH3CN (1 mL) were added subsequently. The Schlenk tube was screw capped and put into a preheated oil bath (60 C). After stirring for 24 hours, the reaction mixture was cooled to room temperature, diluted with CH2Cl2 and Ethyl Acetate, then filtered with a pad of silica gel. The isolated yield was given by a hydrolysis pathway, in which the concentrated reaction mixture was diluted with 5 mL CH2Cl2 and 10 mL 3 N HCl and stirred over night. The reaction mixture was extracted with dichloromethane (3 times) and the solvent was removed under rotary evaporation. The residue was then purified by a preparative TLC to give product 2 or 4.
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