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[ CAS No. 1308650-41-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1308650-41-0
Chemical Structure| 1308650-41-0
Chemical Structure| 1308650-41-0
Structure of 1308650-41-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1308650-41-0 ]

CAS No. :1308650-41-0 MDL No. :MFCD14705939
Formula : C9H10O3S Boiling Point : -
Linear Structure Formula :- InChI Key :HDWSBBCZEGJIPK-MRVPVSSYSA-N
M.W : 198.24 Pubchem ID :47003491
Synonyms :

Calculated chemistry of [ 1308650-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.36
TPSA : 62.75 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 0.44
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.07 mg/ml ; 0.0205 mol/l
Class : Very soluble
Log S (Ali) : -1.33
Solubility : 9.37 mg/ml ; 0.0473 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.35
Solubility : 0.883 mg/ml ; 0.00446 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.25

Safety of [ 1308650-41-0 ]

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

Application In Synthesis of [ 1308650-41-0 ]

* 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 [ 1308650-41-0 ]

[ 1308650-41-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1606988-88-8 ]
  • [ 1308650-41-0 ]
YieldReaction ConditionsOperation in experiment
With methanol; potassium carbonate at 23℃; for 3h; General procedure for the hydrolysis of (R)-2 acetyl esters General procedure: To a solution of the corresponding (R)-2 (1equiv, 0.16mol) in methanol (300ml), potassium carbonate (3equiv) was added. The mixture was stirred for 3h at room temperature (23°C). Next, the mixture was filtered off and the filtrate was concentrated under reduced pressure. Water (300ml) was then added to the residue and this was extracted by ethyl acetate (3×200ml). The organic layers were dried over anhydrous sodium sulfate, filtered, and concentrated in vacuo. Resulting crude material was purified by either vacuum distillation for (R)-1a and (R)-1d, or re-crystallization to give pure (R)-1 alcohol. (4R)-1,1-Dioxo-3,4-dihydro-2H-thiochromen-4-ol (R)-1e was re-crystallized from hexane-isopropanol (10:1). Mp=91°C. Yield-34%. IR bands: 3455, 2977, 2924. [α]20D=-7.0[α]D20=-7.0 (c 1.3, CHCl3) for 94% ee {literature [α]25D=+5.1[α]D25=+5.1 (c 1.0, CHCl3) for 99% ee of the (S)-isomer}.17
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