| CAS Number | 199191-67-8 |
| Catalog Number | AG00ADP8(AGN-PC-0QQF96) |
| Chemical Name | 2-[[Methyl[(3S)-3-(1-naphthalenyloxy)-3-(2-thienyl)propyl]amino]carbonyl]benzoic acid |
| IUPAC Name | 2-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl]benzoic acid |
| InChI | InChI=1S/C26H23NO4S/c1-27(25(28)20-11-4-5-12-21(20)26(29)30)16-15-23(24-14-7-17-32-24)31-22-13-6-9-18-8-2-3-10-19(18)22/h2-14,17,23H,15-16H2,1H3,(H,29,30)/t23-/m0/s1 |
| InChI Key | QYWSULHSCQVWPV-QHCPKHFHSA-N |
| MDL Number | MFCD31563168 |
| Molecular Formula | C26H23NO4S |
| Molecular Weight | 445.5301 |
| SMILES | CN(CC[C@H](Oc1cccc2ccccc12)c3cccs3)C(=O)c4ccccc4C(=O)O |
| Synonyms | Duloxetine IMpurity 13,
199191-67-8,
(S)-2-(methyl(3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl)carbamoyl)benzoic acid,
(S)-Duloxetine Phtalamide,
(S)-Duloxetine Phthalamide,
ZINC205484013,
FT-0667815,
|
| Complexity | 643 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 445.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 445.533g/mol |
| Monoisotopic Mass | 445.135g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 95.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number