| CAS Number | 228728-08-3 |
| Catalog Number | AG01DTO6(AGN-PC-0O8253) |
| Chemical Name | 3-Quinolinecarboxylic acid, 8-fluoro-4-hydroxy-6-iodo-, ethyl ester |
| IUPAC Name | ethyl 8-fluoro-6-iodo-4-oxo-1H-quinoline-3-carboxylate |
| InChI | InChI=1S/C12H9FINO3/c1-2-18-12(17)8-5-15-10-7(11(8)16)3-6(14)4-9(10)13/h3-5H,2H2,1H3,(H,15,16) |
| InChI Key | JQVAPMIKRHNFDR-UHFFFAOYSA-N |
| MDL Number | MFCD12922926 |
| Molecular Formula | C12H9FINO3 |
| Molecular Weight | 361.1076 |
| SMILES | FC=1C=C(C=C2C(=C(C=NC12)C(=O)OCC)O)I |
| Synonyms | Ethyl 8-fluoro-6-iodo-4-oxo-1,4-dihydroquinoline-3-carboxylate,
3-Quinolinecarboxylic acid, 8-fluoro-4-hydroxy-6-iodo-, ethyl ester,
228728-08-3,
SCHEMBL1430430,
JQVAPMIKRHNFDR-UHFFFAOYSA-N,
228728-83-4,
Ethyl 8-fluoro4-hydroxy-6-iodo-3-quinolinecarboxylate,
6-Iodo-8-fluoro-4-hydroxy-3-quinolinecarboxylic acid ethyl ester,
ethyl 8-fluoro-6-iodo-4-oxo-1,4-dihydro-3-quinolinecarboxylate,
8-fluoro-6-iodo-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid 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 | 360.961g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 361.111g/mol |
| Monoisotopic Mass | 360.961g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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