| CAS Number | 199191-66-7 |
| Catalog Number | AG00AD8N(AGN-PC-0QQF8M) |
| Chemical Name | (S)-Duloxetine SuccinaMide |
| IUPAC Name | 4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid |
| InChI | InChI=1S/C22H23NO4S/c1-23(21(24)11-12-22(25)26)14-13-19(20-10-5-15-28-20)27-18-9-4-7-16-6-2-3-8-17(16)18/h2-10,15,19H,11-14H2,1H3,(H,25,26)/t19-/m0/s1 |
| InChI Key | AJLVEKJDKWHFDD-IBGZPJMESA-N |
| MDL Number | MFCD27965891 |
| Molecular Formula | C22H23NO4S |
| Molecular Weight | 397.4873 |
| SMILES | CN(CC[C@H](Oc1cccc2ccccc12)c3cccs3)C(=O)CCC(=O)O |
| Synonyms | UNII-YAQ1HAT4RE,
(S)-Duloxetine Succinamide,
Duloxetine succinamide,
199191-66-7,
Duloxetine IMpurity 12,
YAQ1HAT4RE,
(S)-4-(methyl(3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl)amino)-4-oxobutanoic acid,
Butanoic acid, 4-(methyl((3S)-3-(1-naphthalenyloxy)-3-(2-thienyl)propyl)amino)-4-oxo-,
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid,
(S)-4-[Methyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amino]-4-oxobutanoic Acid ((S)-Duloxetine Succinamide),
|
| Complexity | 529 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 397.135g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 397.489g/mol |
| Monoisotopic Mass | 397.135g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 95.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number