| CAS Number | 139264-15-6 |
| Catalog Number | AG001AL9(AGN-PC-0O1RWH) |
| Chemical Name | Didesmethyl Zolmitriptan (90%) |
| IUPAC Name | 4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one |
| InChI | InChI=1S/C14H17N3O2/c15-4-3-10-7-16-13-2-1-9(6-12(10)13)5-11-8-19-14(18)17-11/h1-2,6-7,11,16H,3-5,8,15H2,(H,17,18) |
| InChI Key | NKOBWHOGNBPTDO-UHFFFAOYSA-N |
| MDL Number | MFCD09833109 |
| Molecular Formula | C14H17N3O2 |
| Molecular Weight | 259.3037 |
| SMILES | NCCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 |
| Synonyms | Didesmethyl Zolmitriptan,
139264-15-6,
Didesmethyl Zolmitriptan (90%),
ACMC-20myog,
SCHEMBL7811321,
DTXSID60661919,
RT-012319,
FT-0666710,
4-[3-(2-Aminoethyl)-1H-indol-5-yl]methyl-2-oxazolidinone,
4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1,3-oxazolidin-2-one,
2-Oxazolidinone, 4-[[3-(2-aminoethyl)-1H-indol-5-yl]methyl]-, (S)-,
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| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 259.132g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 259.309g/mol |
| Monoisotopic Mass | 259.132g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 80.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number