| CAS Number | 1371638-11-7 |
| Catalog Number | AG009FEY(AGN-PC-0WOZQT) |
| Chemical Name | 9-Chloro Quetiapine |
| IUPAC Name | 2-[2-[4-(4-chlorobenzo[b][1,4]benzothiazepin-6-yl)piperazin-1-yl]ethoxy]ethanol |
| InChI | InChI=1S/C21H24ClN3O2S/c22-17-5-3-7-19-20(17)23-21(16-4-1-2-6-18(16)28-19)25-10-8-24(9-11-25)12-14-27-15-13-26/h1-7,26H,8-15H2 |
| InChI Key | TVIHAERMMXHQIY-UHFFFAOYSA-N |
| MDL Number | MFCD14636082 |
| Molecular Formula | C21H24ClN3O2S |
| Molecular Weight | 417.9522 |
| SMILES | OCCOCCN1CCN(CC1)C2=Nc3c(Cl)cccc3Sc4ccccc24 |
| Synonyms | 9-Chloro Quetiapine,
1371638-11-7,
|
| Complexity | 530 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 417.128g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 417.952g/mol |
| Monoisotopic Mass | 417.128g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 73.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number