4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E) CAS#: 103348-50-1; 凯望编码 (ChemWhat Code): 1490881
Identification
| 英文名 | 4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E) |
| IUPAC Name | [(E,2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate |
| 分子结构 |  |
| CAS编号 | 103348-50-1 |
| 别名 | 103348-50-1 (2S,3R,4E)-2-azido-3-benzoyloxy-4-octadecenol 4-Octadecene-1,3-diol, 2-azido-, 3-benzoate, (2S,3R,4E)- [(E,2S,3R)-2-azido-1-hydroxyoctadec-4-en-3-yl] benzoate ORUYONFWESLTQS-MLQNYIGJSA-N DTXSID601199929 (2s,3r,4e)-2-azido-3-o-benzoyl-4-octadecene-1,3-diol |
| 分子式 | C25H39N3O3 |
| 分子量 | 429.6 |
| InChI | InChI=1S/C25H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(23(21-29)27-28-26)31-25(30)22-18-15-14-16-19-22/h14-20,23-24,29H,2-13,21H2,1H3/b20-17+/t23-,24+/m0/s1 |
| InChI Key | ORUYONFWESLTQS-MLQNYIGJSA-N |
| Canonical SMILES | CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N=[N+]=[N-])OC(=O)C1=CC=CC=C1 |
Physical Data
| Appearance | Colorless to light yellow oily liquid |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 75 |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Chemical shifts, Spectrum | 13C | ||
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 13C | chloroform-d1 | 101 |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | NaCl |
Route of Synthesis (ROS)
| Conditions | Yield |
| With 1H-imidazole; tetrabutyl ammonium fluoride In tetrahydrofuran at -25℃; | 98% |
| With pyridine hydrogenfluoride In tetrahydrofuran at 0 – 20℃; for 4h; | 97% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Source: European Chemicals Agency (ECHA)
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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
| Storage | Store at 20℃ and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 429.603 |
| logP | 8.848 |
| HBA | 6 |
| HBD | 1 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 96.28 |
| Rotatable Bond (RotB) | 19 |
| Matching Veber Rules | 1 |
| Use Pattern |
| 3-4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E) CAS 103348-50-1 is used in IVD material. |
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