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CAS No. : | 118-29-6 | MDL No. : | MFCD00005899 |
Formula : | C9H7NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MNSGOOCAMMSKGI-UHFFFAOYSA-N |
M.W : | 177.16 | Pubchem ID : | 8354 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 47.88 |
TPSA : | 57.61 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.35 cm/s |
Log Po/w (iLOGP) : | 1.27 |
Log Po/w (XLOGP3) : | 1.45 |
Log Po/w (WLOGP) : | -0.15 |
Log Po/w (MLOGP) : | 0.72 |
Log Po/w (SILICOS-IT) : | 0.77 |
Consensus Log Po/w : | 0.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.13 |
Solubility : | 1.32 mg/ml ; 0.00746 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 0.961 mg/ml ; 0.00542 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.89 |
Solubility : | 2.28 mg/ml ; 0.0129 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
96% | for 1.5 h; Reflux | A mixture of phthalimide (41.14 g, 0.30 mol) and distilled water (100 mL) was stirred for 10 min at room temperature. After addition of formaldehyde solution (40percent, 27 mL, 0.36 mol), the resulting solution was refluxed for 1.5 h. After cooling to 0–5 °C, the resulting precipitate was collected by filtration, washed with cold water (0–5 °C, 200 mL) and dried in air to give the corresponding N-hydroxymethylphthalimide (51.01 g, 96percent yield).(0010)A solution of thionyl chloride (23.0 mL, 37.7 g, 0.32 mol) in dichloromethane (50 mL) was slowly added to a mixture of the resulting N-hydroxymethylphthalimide and dichloromethane (550 mL) and N,N-dimethylformamide (350 mL) during 30 min at room temperature with stirring. The resulting mixture was further stirred for 2 h at room temperature. After cooling to 0 °C, water (200 mL) was added slowly. And the solution was neutralized to pH 6.7–7.0 by using saturated aqueous NaHCO3 solution. The organic layer was separated and then was dried over anhydrous magnesium sulfate. After evaporation of the solvent under the reduced pressure, the residue was washed with n-hexane (100 mL) to give N-chloromethylphthalimide (51.4 g, 93percent yield).(0011) N-Chloromethylphthalimide (51.0 g, 0.26 mol) was dissolved in acetone (500 mL) and potassium O-ethyl xanthate (43.9 g, 274 mmol) was added portionwise in an ice water bath under stirring. The resulting solution was further stirred for 10 h at room temperature. After removal of the solvent, the residue was dissolved in dichloromethane. The resulting solution was washed with water and dried over sodium sulfate. After removal of the solvent under the reduced pressure, pale yellow solid was obtained and recrystallized from ethyl acetate to afford the xanthate 1 as colorless crystals 67.2 g, 92percent yield, mp: 99–100 °C. Lit.20 mp: 94–95 °C. 1H NMR (CDCl3, 400 MHz) (δ, ppm) 1.47 (t, J=7.1 Hz, 3H, CH3), 4.68 (q, J=7.1 Hz, 2H, CH2), 5.34 (s, 2H, CH2), 7.75 (dd, J=5.5, 3.1 Hz, 2H, ArH), 7.88 (dd, J=5.5, 3.1 Hz, 2H, ArH). 13C NMR (CDCl3, 100 MHz) (δ, ppm) 13.7, 41.2, 70.5, 123.6, 131.8, 134.4, 166.6, 210.2. |
75% | With potassium carbonate In water for 2.33333 h; Heating; Reflux | The titled compound was prepared according to the method described in the literature 15. A mixture of phthalimide (0.1 mol), formalin (0.25 mol) and anhydrous potassium carbonate (1 g) was dissolved in water (50 mL) by heating on a water bath for 5 min. The resultant solution was stirred for 15 min and then refluxed on a sand-bath for 2 h. On cooling, a solid separated out which was filtered off and washed repeatedly with ice-cold water. The solid thus obtained, was dried and recrystallized from ethanol. A colorless needle was obtained. m.p., 149-150 °C, Yield-75 percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
84% | at 110℃; for 8 h; | General procedure: To a solution of 3,4-dihydropyrimidinone (1) (1 mmol) and paraformaldehyde (2 mmol) in tetrachloroethylene (2 mL), diethyl phosphite was added (2 mmol). After completion monitored by TLC, the reaction mixture was concentrated under reduced pressure. The products were separated by silica gel column chromatography eluted with petroleum ethyl acetate/petroleum ether. |
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