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CAS No. : | 160060-21-9 | MDL No. : | MFCD18833743 |
Formula : | C8H9NO3S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WBRRJINEWZWGLJ-UHFFFAOYSA-N |
M.W : | 199.23 | Pubchem ID : | 9990348 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.39 |
TPSA : | 84.5 Ų |
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) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 2.26 |
Log Po/w (XLOGP3) : | 1.52 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | -0.23 |
Log Po/w (SILICOS-IT) : | 2.55 |
Consensus Log Po/w : | 1.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.05 |
Solubility : | 1.76 mg/ml ; 0.00884 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.9 |
Solubility : | 0.249 mg/ml ; 0.00125 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.53 mg/ml ; 0.00766 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.86 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | Stage #1: With sodium hydrogencarbonate In ethanol; water at 60℃; for 8 h; Stage #2: With [bis(acetoxy)iodo]benzene In dichloromethane at 40℃; for 4 h; |
General procedure: Sodium bicarbonate (0.68 g, 8.1 mmol) was added to L-cysteine ethyl ester hydrochloride (1 g, 5.4 mmol) in water (25 mL). A solution of pyruvaldehyde (0.43 g, 5.9 mmol) in ethanol (25 mL) was added to the reaction mixture. The reaction mixture was stirred at 60 oC for 8 h and concentrated to evaporate the solvent under vacuum after the consumption of starting materials (checked by TLC). The reaction mixture was extracted with dichloromethane (2 × 30 mL). The combined organic extracts were dried over anhydrous sodium sulfate and concentrated to reduce the solvent to half (30 mL). Iodobenzene diacetate (3.65 g, 11.3 mmol) was added and stirred the reaction mixture at 40 0C for 4 h. After completion of the reaction (monitored by TLC) the solvent was evaporated. The product was purified by column chromatography (5percent Ethyl acetate/hexane). |
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