| CAS Number | 113805-71-3 |
| Catalog Number | AG008X87(AGN-PC-0P5F8P) |
| Chemical Name | Olopatadine Methyl Ester |
| IUPAC Name | methyl (11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate |
| InChI | InChI=1S/C21H23NO3/c1-22(2)12-6-9-18-17-8-5-4-7-16(17)14-25-20-11-10-15(13-19(18)20)21(23)24-3/h4-5,7-11,13H,6,12,14H2,1-3H3/b18-9- |
| InChI Key | KJQAUBZLNSLENF-NVMNQCDNSA-N |
| Molecular Formula | C21H23NO3 |
| Molecular Weight | 337.4122 |
| SMILES | COC(=O)c1ccc2OCc3ccccc3C(=CCCN(C)C)c2c1 |
| Synonyms | 113805-71-3,
SCHEMBL5066512,
Olopatadine Methyl Ester,
|
| Complexity | 488 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 337.168g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.419g/mol |
| Monoisotopic Mass | 337.168g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 38.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number