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CAS No. : | 255882-72-5 | MDL No. : | MFCD06657099 |
Formula : | C10H17NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FGWUDHZVEBFGKS-UHFFFAOYSA-N |
M.W : | 215.25 | Pubchem ID : | 14821735 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 57.88 |
TPSA : | 55.84 Ų |
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) : | -6.76 cm/s |
Log Po/w (iLOGP) : | 2.79 |
Log Po/w (XLOGP3) : | 1.2 |
Log Po/w (WLOGP) : | 0.79 |
Log Po/w (MLOGP) : | 0.74 |
Log Po/w (SILICOS-IT) : | 0.47 |
Consensus Log Po/w : | 1.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.6 |
Solubility : | 5.4 mg/ml ; 0.0251 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.97 |
Solubility : | 2.31 mg/ml ; 0.0107 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.8 |
Solubility : | 34.2 mg/ml ; 0.159 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.8 |
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 |
---|---|---|
84% | Stage #1: With 4-methyl-morpholine; isobutyl chloroformate In tetrahydrofuran at -10 - 25℃; for 4 h; Stage #2: at 18 - 25℃; for 18 h; |
Isobutyl chloroformate (8.43 Ig, 61.7mmol) was added to a solution of iV-tert- butyloxycarbonylazetidin-2-yl carboxylic acid (12.42g, 61.7mmol) and N-methyl morpholine (6.23g, 61.7mmol) in anhydrous THF (20ml) cooled at -10°C under an nitrogen atmosphere, at such a rate to keep the reaction temperature below -8 0C. The reaction mixture was then stirred at -8 °C for 1 hour and then at ambient temperature for a further 3 hours. Methanol (200ml) was added and the reaction mixture stirred at ambient temperature for 18 hours. The volatiles were removed by evaporation and the residue partitioned between water and diethylether. The organic layer was separated, dried (Na2SO4) give methyl N-tert- butyloxycarbonylazetidin-2-yl carboxylate (11.15g, 84.0percent) as an oil; NMR Spectrum (CDCl3) 1.43 (s, 9H), 2.20 (m, IH), 2.50 (m, IH), 3.78 (s, 3H), 3.90 (m, IH), 4.00 (m, IH), 4.60 (m, IH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With triethylamine In dichloromethane | To a solution of azetidine-2(S)-carboxylic acid, methyl ester hydrochloride salt (6.6 mmol, 1.0 g) in anhydrous dichloromethane (14 mL) was added di-tert-butyl dicarbonate (1.05 equiv; 6.9 mmol, 1.51 g), triethylamine (3.0 equiv; 19.8 mmol, 2.0 g, 2.76 mL), and 4-dimethyl-aminopyridine in that order at 25° C. Evolution of gas was observed almost immediately and the reaction mixture became cloudy. After stirring overnight (15 h) it was diluted with ethyl acetate and washed with 1N hydrochloric acid, saturated bicarbonate solution, and brine. Drying (MgSO4), filtration, and concentration afforded N-(tert-butyloxycarbonyl)-azetidine-2(S)-carboxylic acid, methyl ester as a pale yellow oil (1.24 g, 87percent yield) of satisfactory purity. 1H NMR (400 MHz, CDCl3): δ 4.63 (dd, 1H, J=9.2, 5.2 Hz), 4.05 (m, 1H), 3.89 (m, 1H), 3.79 (s, 3H), 2.51 (m, 1H), 2.18 (m, 1H), 1.43 (s, 9H). |
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