| CAS Number | 87331-48-4 |
| Catalog Number | AG00H08G(AGN-PC-0VCD24) |
| Chemical Name | 2,3,6,7-Tetrahydro-10-(methylsulfonyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one |
| IUPAC Name | 5-methylsulfonyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one |
| InChI | InChI=1S/C16H17NO4S/c1-22(19,20)13-9-11-8-10-4-2-6-17-7-3-5-12(14(10)17)15(11)21-16(13)18/h8-9H,2-7H2,1H3 |
| InChI Key | DPJWIXMOCGJKDG-UHFFFAOYSA-N |
| MDL Number | MFCD00467041 |
| Molecular Formula | C16H17NO4S |
| Molecular Weight | 319.3755 |
| SMILES | O=C1OC2=C(C=C3C4=C2CCCN4CCC3)C=C1S(=O)(=O)C |
| Synonyms | Coumarin 498,
87331-48-4,
MFCD00467041,
ZINC169491084,
2,3,6,7-Tetrahydro-10-(methylsulfonyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one,
C3044,
|
| Complexity | 621 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.375g/mol |
| Monoisotopic Mass | 319.088g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number