| CAS Number | 662149-13-5 |
| Catalog Number | AG006PCT(AGN-PC-0OFN8V) |
| Chemical Name | 4-Hydroxy Duloxetine |
| IUPAC Name | 4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol |
| InChI | InChI=1S/C18H19NO2S/c1-19-11-10-17(18-7-4-12-22-18)21-16-9-8-15(20)13-5-2-3-6-14(13)16/h2-9,12,17,19-20H,10-11H2,1H3/t17-/m0/s1 |
| InChI Key | DRRXQCXSBONKPD-KRWDZBQOSA-N |
| MDL Number | MFCD09952221 |
| Molecular Formula | C18H19NO2S |
| Molecular Weight | 313.4140 |
| SMILES | CNCC[C@H](Oc1ccc(O)c2ccccc12)c3cccs3 |
| Synonyms | 4-Hydroxy Duloxetine,
662149-13-5,
CHEMBL332097,
CTK8E8514,
DTXSID40652603,
BDBM50148379,
ZINC22060628,
AKOS030240794,
RT-009694,
FT-0669573,
4-((S)-3-Methylamino-1-thiophen-2-yl-propoxy)-naphthalen-1-ol,
4-[(1S)-3-(Methylamino)-1-(thiophen-2-yl)propoxy]naphthalen-1-ol,
4-[(1S)-3-(METHYLAMINO)-1-(2-THIENYL)PROPOXY]-1-NAPHTHALENOL,
4-HydroxyDuloxetine,
4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]naphthalen-1-ol,
|
| Complexity | 341 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 313.114g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.415g/mol |
| Monoisotopic Mass | 313.114g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 69.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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