IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product Name4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E)IUPAC Name benzoateMolecular StructureCAS Registry Number 103348-50-1Synonyms103348-50-1(2S,3R,4E)-2-azido-3-benzoyloxy-4-octadecenol4-Octadecene-1,3-diol, 2-azido-, 3-benzoate, (2S,3R,4E)- benzoateORUYONFWESLTQS-MLQNYIGJSA-NDTXSID601199929(2s,3r,4e)-2-azido-3-o-benzoyl-4-octadecene-1,3-diolMolecular FormulaC25H39N3O3 Molecular Weight429.6InChIInChI=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 KeyORUYONFWESLTQS-MLQNYIGJSA-NCanonical SMILESCCCCCCCCCCCCC/C=C/((CO)N==)OC(=O)C1=CC=CC=C1
Physical Data
AppearanceColorless to light yellow oily liquid
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d1Chemical shifts, Spectrum13Cchloroform-d175Chemical shifts, Spectrum1Hchloroform-d1400Chemical shifts, Spectrum13CChemical shifts1Hchloroform-d1400Chemical shifts13Cchloroform-d1101Chemical shifts1Hchloroform-d1400
Description (IR Spectroscopy)Solvent (IR Spectroscopy)BandsNaCl
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E) CAS 103348-50-1
ConditionsYieldWith 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 StatementsNot 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-noticeRecord Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphateURL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446Description: 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
StorageStore at 20℃ and away from lightShelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight429.603logP8.848HBA6HBD1Matching Lipinski Rules3Veber rules componentPolar Surface Area (PSA)96.28Rotatable Bond (RotB)19Matching Veber Rules1
Use Pattern3-4-Octadecene-1, 3-diol, 2-azido-, 3-benzoate, (2S, 3R, 4E) CAS 103348-50-1 is used in IVD material. https://www.chemwhat.com/4-octadecene-1-3-diol-2-azido-3-benzoate-2s-3r-4e-cas-103348-50-1/
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