(S)-4-METHYL-2,5-OXAZOLIDINEDIONE CAS#: 2224-52-4; 凯望编码 (ChemWhat Code): 215293
Identification
| 英文名 | (S)-4-METHYL-2,5-OXAZOLIDINEDIONE |
| IUPAC Name | (4S)-4-methyl-1,3-oxazolidine-2,5-dione |
| 分子结构 |  |
| CAS编号 | 2224-52-4 |
| EINECS Number | 218-750-4 |
| MDL Number | MFCD03411276 |
| Beilstein Registry Number | No data available |
| 别名 | L-alanine N-carboxyanhydride, (S)-4-methyl-2,5-oxazolidinedione, (S)-4-methyloxazolidine-2,5-dione, L-alanine N-carboxy anhydride, N-carboxy L-alanine anhydride, N-carboxy-L-alanine anhydride, L-Ala-N-carboxyanhydride |
| 分子式 | C4H5NO3 |
| 分子量 | 115.087 |
| InChI | InChI=1S/C4H5NO3/c1-2-3(6)8-4(7)5-2/h2H,1H3,(H,5,7)/t2-/m0/s1 |
| InChI Key | DTETYCNJKAUROO-REOHCLBHSA-N |
| Canonical SMILES | C[C@H]1C(=O)OC(=O)N1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2020/64904 | METHOD FOR PREPARATION OF N-CARBOXYANHYDRIDES | 2020 |
| JP2020/83882 | Amino acids – N – preparation of the carboxylic acid anhydride (by machine translation) | 2020 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 84 – 85 | ethyl acetate, hexane |
| 44 – 46 | |
| 88 – 90 | diethyl ether, hexane |
| 86 – 88 | CHCl3, dioxane |
| 90 | tetrahydrofuran, diethyl ether |
| 92 | diethyl ether |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 24.84 | 600 |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 24.84 | 150 |
| Chemical shifts | 1H | chloroform-d1 | 500 | |
| Chemical shifts | 13C | CDCl3 | ||
| Spin-spin coupling constants | acetone-d6 | |||
| Spin-spin coupling constants | trifluoroacetic acid | 32 – 34 | ||
| Chemical shifts | 15N | acetone, CHCl3 | 32 – 34 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Comment (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | ||
| Bands, Spectrum | ||
| FT-IR-Difference Spectroscopy, Spectrum | potassium bromide | |
| Bands | CHCl3 | 3335 – 1760 cm**(-1) |
| Bands | neat (no solvent) | 1860 – 1760 cm**(-1) |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| In tetrahydrofuran at 60℃; for 2.5h; Inert atmosphere; | 77.5% |
| In tetrahydrofuran at 50℃; for 4h; Inert atmosphere; | 63% |
| In tetrahydrofuran for 2h; Inert atmosphere; | 53% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (97.62%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (90.48%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.62%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Stored at 2-8 ° for long time |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 115.089 |
| logP | 0.168 |
| HBA | 4 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 55.4 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| (S)-4-METHYL-2,5-OXAZOLIDINEDIONE CAS#: 2224-52-4 is used as the pharmaceutical intermediates |
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