5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt CAS#: 888504-28-7; 凯望编码 (ChemWhat Code): 1281917
Identification
| 英文名 | 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt |
| IUPAC Name | potassium;5-methyl-1,3,4-oxadiazole-2-carboxylate |
| 分子结构 |  |
| CAS编号 | 888504-28-7 |
| EINECS Number | No data available |
| MDL Number | MFCD08060085 |
| Beilstein Registry Number | No data available |
| 别名 | 5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt, oxadiazole-5-methyl-2-carboxylic acid potassium salt, potassium 5-methyl-[1,3,4]oxadiazole-2-carboxylate, potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate, potassium 5-methyl-[1,3,4]oxadiazol-2-carboxylate, potassium 5-methyl-1,3,4-oxadiazol-2-carboxylate, potassium 5-methyl-1,3,4-oxadiazole-2carboxylate |
| 分子式 | C4H3KN2O3 |
| 分子量 | 166.17 |
| InChI | InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);/q;+1/p-1 |
| InChI Key | BRHMYHXNUGVBCU-UHFFFAOYSA-M |
| Canonical SMILES | Cc1nnc(o1)C(=O)[O-].[K+] |
| Patent Information |
| No data available |
Physical Data
| Appearance | Light yellow to 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) |
| 255 – 257 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) | Comment (NMR Spectroscopy) |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | ||
| Chemical shifts | 13C | d(4)-methanol, water-d2 | 100 | ||
| Chemical shifts | 1H | d(4)-methanol, water-d2 | 400 | ||
| 13C | water-d2 | 75 | 13C NMR (75 MHz, D2O): δ 166.7, 161.3, 159.3, 10.4. | Signals given | |
| 1H | chloroform-d1 | 300 | 1H NMR (300 MHz, CDCl3): δ 2.61 (3H, s). | Signals given |
| Description (Mass Spectrometry) |
| FAB (Fast atom bombardment), Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium trimethylsilonate In diethyl ether at 20℃; | 100% |
| With potassium hydroxide In ethanol; water at 10 – 20℃; for 0.666667h; | 95% |
| With potassium trimethylsilonate In diethyl ether at 20℃; | 73% |
| With hydrogen In 2-methyltetrahydrofuran; water at 40℃; under 15001.5 Torr; for 24h; chemoselective reaction; | 98% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| SDS Download | English Version |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | Class 6.1; Packaging Group: II; UN Number: 2671 |
| Under the room temperature and away from light | |
| HS Code | 290621 |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD 45/kg |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 166.178 |
| logP | 0.322 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 79.05 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt CAS#: 888504-28-7 used as an intermediate for Leitgevir |
| 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt CAS#: 888504-28-7 used to treat HIV virus. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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