| CAS Number | 1065094-15-6 |
| Catalog Number | AG01DTRH |
| Chemical Name | 3-Quinolinecarboxylic acid, 5-bromo-8-fluoro-4-hydroxy-, ethyl ester |
| IUPAC Name | ethyl 5-bromo-8-fluoro-4-oxo-1H-quinoline-3-carboxylate |
| InChI | InChI=1S/C12H9BrFNO3/c1-2-18-12(17)6-5-15-10-8(14)4-3-7(13)9(10)11(6)16/h3-5H,2H2,1H3,(H,15,16) |
| InChI Key | XYYCVUGHMPPADO-UHFFFAOYSA-N |
| MDL Number | MFCD28010429 |
| Molecular Formula | C12H9BrFNO3 |
| Molecular Weight | 314.1072 |
| SMILES | BrC1=C2C(=C(C=NC2=C(C=C1)F)C(=O)OCC)O |
| Synonyms | 3-Quinolinecarboxylic acid, 5-bromo-8-fluoro-4-hydroxy-, ethyl ester,
1065094-15-6,
1293407-99-4,
SCHEMBL11895681,
ethyl 5-bromo-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate,
3-Quinolinecarboxylic acid, 5-bromo-8-fluoro-1,4-dihydro-4-oxo-, ethyl ester,
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| Complexity | 399 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.11g/mol |
| Monoisotopic Mass | 312.975g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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