| CAS Number | 1082739-92-1 |
| Catalog Number | AG01ENOC(AGN-PC-3H4610) |
| Chemical Name | 3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine |
| IUPAC Name | 3-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-[1,2]oxazolo[5,4-c]pyridin-5-amine |
| InChI | InChI=1S/C21H17N3O3/c1-13(14-5-3-2-4-6-14)23-20-10-16-19(11-22-20)27-24-21(16)15-7-8-17-18(9-15)26-12-25-17/h2-11,13H,12H2,1H3,(H,22,23)/t13-/m0/s1 |
| InChI Key | DAAGOCSHXCDWDY-ZDUSSCGKSA-N |
| MDL Number | MFCD27991269 |
| Molecular Formula | C21H17N3O3 |
| Molecular Weight | 359.3780 |
| SMILES | C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4ccc5c(c4)OCO5 |
| Synonyms | TC-S 7005,
1082739-92-1,
3-(1,3-Benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-isoxazolo[5,4-c]pyridin-5-amine,
2-amino-isoxazolopyridine, 9,
CHEMBL522618,
BDBM24933,
ZINC40424450,
AKOS024458168,
NCGC00379132-01,
3-(2H-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]pyrido[4,3-d][1,2]oxazol-5-amine,
DAAGOCSHXCDWDY-ZDUSSCGKSA-N,
|
| Complexity | 501 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 359.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 359.385g/mol |
| Monoisotopic Mass | 359.127g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 69.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number