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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 930-21-2 | MDL No. : | MFCD00013328 |
Formula : | C3H5NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MNFORVFSTILPAW-UHFFFAOYSA-N |
M.W : | 71.08 | Pubchem ID : | 136721 |
Synonyms : |
|
Num. heavy atoms : | 5 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 21.34 |
TPSA : | 29.1 Ų |
GI absorption : | Low |
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) : | -7.27 cm/s |
Log Po/w (iLOGP) : | 0.84 |
Log Po/w (XLOGP3) : | -0.75 |
Log Po/w (WLOGP) : | -0.87 |
Log Po/w (MLOGP) : | 0.01 |
Log Po/w (SILICOS-IT) : | 0.91 |
Consensus Log Po/w : | 0.03 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.19 |
Solubility : | 111.0 mg/ml ; 1.56 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.62 |
Solubility : | 294.0 mg/ml ; 4.13 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.51 |
Solubility : | 22.1 mg/ml ; 0.31 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3263 |
Hazard Statements: | H314 | Packing Group: | Ⅱ |
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 |
---|---|---|
20% | With dmap; n-butyllithium; dicyclohexyl-carbodiimide In tetrahydrofuran; dichloromethane; ethyl acetate | Intermediate 7b To a stirring solution of azetidin-2-one (36 mg, 0.5 mmol) in 5 mL anhydrous THF was added n-BuLi (1.6 M, 0.31 mL) at -78° C. The solution was stirred for 0.5 h at -78° C. and warmed up to RT. This solution was then transferred into a stirred solution of (S)-5-(benzyloxy)-4-(tert-butoxycarbonylamino)-5-oxopentanoic acid (0.25 g, 0.75 mmol) and DCC (0.16 g, 0.75 mmol) in 5 mL dichloromethane (pre stirred for 10 minutes). To the mixture was then added DIEA (0.55 mmol) and DMAP (0.2 mmol) and the solution was stirred at RT for 10 hours. The solvent was removed and the crude was purified by flash column chromatography on silica gel with heptane/EtOAc (1:1) to afford 30 mg of white solid (20percent) as intermediate 7b. LC-MS: 291.1 (ES+, M-Boc). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With peracetic acid; sodium acetate; acetic acid In acetonitrile | EXAMPLE 2 Synthesis of 4-acetoxyazetidine-2-one 0.71 g of azetidine-2-one and 0.82 g of anhydrous sodium acetate were suspended in 20 ml of acetonitrile and cooled to -5°, to which 10 ml of acetonitrile containing 0.26 g of ruthenium trichloride.3H2 O was added. 3.8 ml of acetic acid containing 40percent peracetic acid was carefully dropped thereto so as to maintain the temperature not higher than 0° C., then continuously stirred at 0° C. for 30 minutes. The solvent was distilled off under reduced pressure at a temperature not higher than 40° C., and subjected to silica gel chromatography (eluent: n-hexane: ethyl acetate=1:1) for purification to obtain 0.92 g of the title compound (yield 71percent). 1 H-NMR(CDCl3) δ ppm: 2.13(3H, s), 3.00(1H, ddd, J=15.26 Hz, 1.40 Hz, 0.45 Hz), 3.26(1H, ddd, J=15.26, 4.05, 2.58), 5.84(1H, dd, J=4.05 Hz, 1.40 Hz), 7.02(1H, bs, --NH) |
71% | With peracetic acid; sodium acetate; acetic acid In acetonitrile | EXAMPLE 2 Synthesis of 4-acetoxyazetidine-2-one 0.71 g of azetidine-2-one and 0.82 g of anhydrous sodium acetate were suspended in 20 ml of acetonitrile and cooled to -5° C., to which 10 ml of acetonitrile containing 0.26 g of ruthenium trichloride.3H2 O was added. 3.8 ml of acetic acid containing 40percent peracetic acid was carefully dropped thereto so as to maintain the temperature not higher than 0° C., then continuously stirred at 0° C. for 30 minutes. The solvent was distilled off under reduced pressure at a temperature not higher than 40° C., and subjected to silica gel chromatography (eluent: n-hexane:ethyl acetate=1:1) for purification to obtain 0.92 g of the title compound (yield 71percent). 1 H NMR(CDCl3)δppm: 2.13(3H, s), 3.00(1H, ddd, J=15.26, 1.40, 0.45), 3.26(1H, ddd, J=15.26, 4.05, 2.58), 5.84(1H, dd, J=4.05, 1.40), 7.02(1H, bs, --NH). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With peracetic acid; sodium acetate; acetic acid In water; ethyl acetate | EXAMPLE 1 Synthesis of 4-Acetoxyazetidin-2-one To a mixture of 200 mg (2.8 mmole) of azetidin-2-one, 230 mg (2.8 mmole) of anhydrous sodium acetate, 2 ml of acetic acid, and 17 mg (2 mole percent based on the amount of azetidin-2-one) of osmium trichloride trihydrate was added dropwise, with stirring, 1.56 g (6.2 mmole) of a 30percent peracetic acid solution in ethyl acetate at room temperature over a period of 2 hours or more. The reaction mixture was poured into 50 ml of water and extracted with n-hexane. The extract was separated and purified by silica gel column chromatography (n-hexane/ethyl acetate=1/1 by volume). Thus, 280 mg (2.2 mmole, percent yield: 78percent) of 4-acetoxyazetidin-2-one in a colorless oily state was obtained. |
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