| CAS Number | 114768-72-8 |
| Catalog Number | AG008Y0U(AGN-PC-0P6PUP) |
| Chemical Name | Coumarin 521T |
| IUPAC Name | 5-acetyl-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one |
| InChI | InChI=1S/C21H25NO3/c1-12(23)14-10-13-11-15-17-16(18(13)25-19(14)24)21(4,5)7-9-22(17)8-6-20(15,2)3/h10-11H,6-9H2,1-5H3 |
| InChI Key | NGTDVJOJDMQAMI-UHFFFAOYSA-N |
| MDL Number | MFCD28386096 |
| Molecular Formula | C21H25NO3 |
| Molecular Weight | 339.4281 |
| SMILES | CC(=O)C1=CC2=CC3=C4N(CCC3(C)C)CCC(C)(C)C4=C2OC1=O |
| Synonyms | Coumarin 521T,
114768-72-8,
SCHEMBL11938172,
MFCD28386096,
ZINC140234753,
10-Acetyl-2,3,6,7-tetrahydro-1,1,7,7-tetramethyl-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one,
C3046,
|
| Complexity | 648 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 339.183g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 339.435g/mol |
| Monoisotopic Mass | 339.183g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 46.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number