4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E) CAS#: 103348-50-1; ChemWhat Code: 1490881
Identification
| Product Name | 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 |
| Molecular Structure |  |
| CAS Registry Number | 103348-50-1 |
| Synonyms | 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 |
| Molecular Formula | C25H39N3O3 |
| Molecular Weight | 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)
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
| Storage | Store at 20℃ and away from light |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 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. |
Buy Reagent | |
| No reagent supplier? | Send quick inquiry to ChemWhat |
| Want to be listed here as a reagent supplier? (Paid service) | Click here to contact ChemWhat |
Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
| Want to be listed as an approved manufacturer (Requires approvement)? | Please download and fill out this form and send back to approved-manufacturers@chemwhat.com |
Contact Us for Other Help | |
| Contact us for other information or services | Click here to contact ChemWhat |