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[ CAS No. 2628-17-3 ] {[proInfo.proName]}

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Chemical Structure| 2628-17-3
Chemical Structure| 2628-17-3
Structure of 2628-17-3 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Alharbi, Hussam Y. ; Aljohani, Majed S. ; Monier, M. DOI:

Abstract: This study details the chiral identification of S-ketamine and the successful optical resolution of the racemic mixture of (±)-ketamine. The study outlines the development of a stereo-selective polymer material that is constructed using a crosslinked copolymer of 4-vinylphenol and acrylic acid. The initial step involved the synthesis of a chiral monomer precursor derived from S-ketamine and acryloyl chloride, which was then subjected to elemental anal., Fourier transform IR (FTIR), and NMR (NMR) spectroscopy for anal. The amide derivative was free-radical copolymerized with 4-vinylphenol and divinylbenzene, and the resulting polymer resin was treated with alkali and then acid to break the amide linkage and get the S-ketamine out of the polymeric material. FTIR spectra and SEM were used to characterize the resulting molecularly imprinted polymer, and the material was tested for its ability to selectively remove S-ketamine under a range of conditions. Adsorption followed the Langmuir model with a maximum capacity of 137 ± 1 mg/g, and the findings showed that the optimum adsorption occurred at pH 7. Also, the optical resolution was performed using a column, with estimated enantiomeric excess values of 96% for R-ketamine and 81% for S-ketamine in the loading and recovery solutions

Keywords: Molecular-imprinting ; Ketamine enantiomers ; Chiral separation

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Product Details of [ 2628-17-3 ]

CAS No. :2628-17-3 MDL No. :MFCD00017593
Formula : C8H8O Boiling Point : -
Linear Structure Formula :- InChI Key :FUGYGGDSWSUORM-UHFFFAOYSA-N
M.W : 120.15 Pubchem ID :62453
Synonyms :

Calculated chemistry of [ 2628-17-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.56
TPSA : 20.23 ?2

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) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 1.93
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.386 mg/ml ; 0.00322 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.462 mg/ml ; 0.00385 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.22
Solubility : 0.726 mg/ml ; 0.00604 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2628-17-3 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P201-P202-P260-P264-P270-P272-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P308+P313-P310-P333+P313-P405-P501 UN#:2922
Hazard Statements:H302-H311-H341-H361-H372-H317-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 2628-17-3 ]

* 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 [ 2628-17-3 ]
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