| CAS Number | 1399256-00-8 |
| Catalog Number | AG009W65(AGN-PC-0WR0OE) |
| Chemical Name | 6-Cyano-4-hydroxy-quinoline-2-carboxylic acid methyl ester |
| IUPAC Name | methyl 6-cyano-4-oxo-1H-quinoline-2-carboxylate |
| InChI | InChI=1S/C12H8N2O3/c1-17-12(16)10-5-11(15)8-4-7(6-13)2-3-9(8)14-10/h2-5H,1H3,(H,14,15) |
| InChI Key | HWPAIPTYSWLOCZ-UHFFFAOYSA-N |
| MDL Number | MFCD27918597 |
| Molecular Formula | C12H8N2O3 |
| Molecular Weight | 228.2035 |
| SMILES | COC(=O)c1cc(O)c2c(n1)ccc(c2)C#N |
| Synonyms | 6-Cyano-4-hydroxy-quinoline-2-carboxylic acid methyl ester,
1078130-59-2,
1399256-00-8,
6-Cyano-4-oxo-1,4-dihydro-quinoline-2-carboxylic acid methyl ester,
Methyl 6-cyano-4-oxo-1,4-dihydroquinoline-2-carboxylate,
SCHEMBL5566519,
ZINC96029256,
AKOS027427308,
Z-9039,
Z-9040,
|
| Complexity | 432 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 228.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 228.207g/mol |
| Monoisotopic Mass | 228.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number