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CAS No. : | 35309-35-4 | MDL No. : | MFCD08275678 |
Formula : | C6H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FJRTVLWHONLTLA-UHFFFAOYSA-N |
M.W : | 143.14 | Pubchem ID : | 13118117 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.04 |
TPSA : | 55.4 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) : | -7.81 cm/s |
Log Po/w (iLOGP) : | 1.27 |
Log Po/w (XLOGP3) : | -0.89 |
Log Po/w (WLOGP) : | -1.09 |
Log Po/w (MLOGP) : | -0.55 |
Log Po/w (SILICOS-IT) : | 0.34 |
Consensus Log Po/w : | -0.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.03 |
Solubility : | 132.0 mg/ml ; 0.923 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.21 |
Solubility : | 232.0 mg/ml ; 1.62 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.75 |
Solubility : | 25.4 mg/ml ; 0.177 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
100% | With 5%-palladium/activated carbon; hydrogen In methanol at 50℃; for 24 h; Autoclave; Inert atmosphere | an autoclave was charged with 12 (51.0 g, 0.205 mol), 10percent Pd-C (9.0 g) and MeOH (400 mL). The mixture was stirred vigorously at 50 atm of hydrogen at 50 °C for 24 h. The suspension was filtered, and the slurry of catalyst was washed with MeOH (2 × 100 mL). The filtrate was evaporated to dryness in vacuo and the product 7 (29.2 g, 100percent) was obtained as colourless oil, which crystallized upon standing. Mp 55–58 °C (lit.10b 61–62 °C). MS (m/z, CI): 287 (M2H+), 144 (MH+). Anal. Calcd for C6H9NO3 C 50.35, H 6.34, N 9.79. Found C 50.13, H 6.47, N 10.02. 1H NMR (500 MHz, DMSO-d6) δ 7.67 (s, 1H), 3.64 (s, 3H), 3.46 (t, J = 11.1 Hz, 1H), 3.39–3.31 (m, 2H), 2.43 – 2.28 (m, 2H). 13C NMR (126 MHz, DMSO-d6) δ 175.4, 174.0, 52.4, 44.0, 38.4, 33.4. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With (1S)-10-camphorsulfonic acid; ammonium acetate In methanol at 50℃; for 5 h; Molecular sieve; Large scale | Dimethyl itaconate 4Kg,Camphorsulfonic acid 580 g,4A molecular sieve 50g and methanol 20L into the reactor,Adding 5.8 Kg of ammonium acetate,And then raised to 50 ° C for 5 hours.Add water quenching reaction,Ethyl acetate extraction,The organic phase was washed with saturated aqueous sodium bicarbonate,Saturated brine washing,The organic phase was concentrated to give a pale yellow oily liquid,5-oxo-3-pyrrolidinecarboxylic acid methyl ester 3.3 kg,Yield 92percent. |
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