1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole CAS#: 241479-73-2; 凯望编码 (ChemWhat Code): 302802
Identification
| 英文名 | 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole |
| IUPAC Name | 1-[[(2R,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole |
| 分子结构 |  |
| CAS编号 | 241479-73-2 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| 别名 | (2R,3S)-2-(2,5-difluorophenyl)-3-methyl-2-[(1H-1,2,4-triazol-1-yl)-methyl]-oxirane(2R,3S)-2-(2,5-difluorophenyl)-3-methyl-2-[(1H-1,2,4-triazol-1-yl)methyl]oxirane1-(((2R,3S)-2-(2,5-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole(2R,3S)-1-(1,2,4-triazolyl)-2-(2,5-difluorophenyl)-2,3-epoxybutane(2(R),3(S))-1-[2-(2,5-difluoro-phenyl)-3-methyl-oxiranylmethyl]-1H-[1,2,4]triazole(2R,3S)-2-(2,5-Difluorophenyl)-3-methyl-2-[(1H-1,2,4-triazol-1-yl)methyl]oxirane |
| 分子式 | C12H11F2N3O |
| 分子量 | 251.23 |
| InChI | InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-4-9(13)2-3-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1 |
| InChI Key | QYOWWJNQQPRWCO-QPUJVOFHSA-N |
| Canonical SMILES | C[C@H]1[C@](O1)(Cn2cncn2)c3cc(ccc3F)F |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US2020/172520 | PROCESS FOR PRODUCING EPOXY ALCOHOL COMPOUND | 2020 |
| JP5654738 | Production of epoxytriazole deriv. | 2015 |
| EP1818332 | PROCESS FOR PRODUCING EPOXYTRIAZOLE DERIVATIVE | 2017 |
Physical Data
| Appearance | Off white or 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) |
| 66 – 68 | |
| 69 | toluene, n-heptane |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 101 |
| Chemical shifts, Spectrum | 19F | chloroform-d1 | 376 |
| Chemical shifts | 1H | CDCl3 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | neat (no solvent, solid phase) | 27 |
| Bands | KBr | 14.85 – 54.85 |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), high resolution mass spectrometry (HRMS), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: (2R,3R)-2-(2,5-difluoro-phenyl)-1-(1H-1,2,4-triazole-1-yl)butan-2,3-diol With methanesulfonyl chloride; triethylamine In tetrahydrofuran at 0℃; for 0.333333h; Stage #2: With tetrabutylammomium bromide; sodium hydroxide In tetrahydrofuran; water at 20℃; for 12h; enantioselective reaction; | 95% |
| With sodium methylate; triethylamine In methanol; CH2Cl2-EtOAc; ethyl acetate; methanesulfonyl chloride | 88% |
| With tert-butyl methyl ether; methanesulfonyl chloride; triethylamine In tetrahydrofuran at -10 – 10℃; for 1h; Large scale; | 85% |
| With methanesulfonyl chloride; triethylamine In dichloromethane at 10 – 25℃; | 33.5% |
| With methanesulfonyl chloride; triethylamine at 0 – 3℃; for 3h; | 5.94g |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| 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 | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 251.236 |
| logP | 1.622 |
| HBA | 4 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.24 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole CAS#: 241479-73-2 is used as pharmaceutical intermediates. |
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