| CAS Number | 1346753-05-6 |
| Catalog Number | AG00IMJC(AGN-PC-0WQUO9) |
| Chemical Name | 2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt |
| IUPAC Name | 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;2-(9-oxoxanthen-2-yl)propanoic acid |
| InChI | InChI=1S/C16H12O4.C9H16N2/c1-9(16(18)19)10-6-7-14-12(8-10)15(17)11-4-2-3-5-13(11)20-14;1-2-5-9-10-6-4-8-11(9)7-3-1/h2-9H,1H3,(H,18,19);1-8H2 |
| InChI Key | ZLFMLTKPDRGWFB-UHFFFAOYSA-N |
| MDL Number | MFCD30749299 |
| Molecular Formula | C25H28N2O4 |
| Molecular Weight | 420.5008 |
| SMILES | C1CN=C2CCCCCN2C1.CC(C(O)=O)C1=CC=C2OC3=CC=CC=C3C(=O)C2=C1 |
| Synonyms | 2-(9-Oxoxanthen-2-yl)propionic Acid 1,8-Diazabicyclo[5.4.0]undec-7-ene Salt,
1346753-05-6,
|
| Complexity | 568 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 420.205g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 420.509g/mol |
| Monoisotopic Mass | 420.205g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
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