| CAS Number | 97143-65-2 |
| Catalog Number | AG01CC4R(AGN-PC-0WBMIQ) |
| Chemical Name | Doxylamine N-Oxide |
| IUPAC Name | N,N-dimethyl-2-[1-(1-oxidopyridin-1-ium-2-yl)-1-phenylethoxy]ethanamine |
| InChI | InChI=1S/C17H22N2O2/c1-17(21-14-13-18(2)3,15-9-5-4-6-10-15)16-11-7-8-12-19(16)20/h4-12H,13-14H2,1-3H3 |
| InChI Key | MDIHSMRZIRBUPR-UHFFFAOYSA-N |
| MDL Number | MFCD19704950 |
| Molecular Formula | C17H22N2O2 |
| Molecular Weight | 286.3688 |
| SMILES | CC(OCC[N+](C)(C)[O-])(c1ccccc1)c2ccccn2 |
| Synonyms | 97143-65-2,
Doxylamine N-Oxide,
Doxylamine N/'-Oxide,
99430-77-0,
|
| Complexity | 305 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.375g/mol |
| Monoisotopic Mass | 286.168g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 37.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number