| CAS Number | 726153-69-1 |
| Catalog Number | AG00ICAE(AGN-PC-0WQYFA) |
| Chemical Name | 3-[6-(Ethoxycarbonyl)-4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl]propanoic acid |
| IUPAC Name | 3-(6-ethoxycarbonyl-4-ethyl-3-oxoquinoxalin-2-yl)propanoic acid |
| InChI | InChI=1S/C16H18N2O5/c1-3-18-13-9-10(16(22)23-4-2)5-6-11(13)17-12(15(18)21)7-8-14(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20) |
| InChI Key | RMSGKZWAJGWCSV-UHFFFAOYSA-N |
| MDL Number | MFCD03964611 |
| Molecular Formula | C16H18N2O5 |
| Molecular Weight | 318.3245 |
| SMILES | CCOC(C1=CC2=C(N=C(C(N2CC)=O)CCC(O)=O)C=C1)=O |
| Synonyms | 726153-69-1,
3-[6-(ethoxycarbonyl)-4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl]propanoic acid,
2-(2-Carboxy-ethyl)-4-ethyl-3-oxo-3,4-dihydro-quinoxaline-6-carboxylic acid ethyl ester,
3-(6-(Ethoxycarbonyl)-4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid,
AC1M5S5J,
AC1Q347O,
CTK6F6613,
HMS1724F17,
ZINC3268069,
MFCD03964611,
AKOS000117221,
MCULE-6676938753,
NE17670,
EN300-04305,
Z56886430,
3-(6-ethoxycarbonyl-4-ethyl-3-oxoquinoxalin-2-yl)propanoic acid,
CID2384412,
3-(6-ethoxycarbonyl-4-ethyl-3-oxo-quinoxalin-2-yl)propanoic Acid,
|
| Complexity | 517 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 318.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.329g/mol |
| Monoisotopic Mass | 318.122g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 96.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number