analytical standard, ≥95% Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1CC2CN(CC2NC1)C3=C(C=C4C(=C3O)N(C=C(C4=O)C(=O)O)C5CC5)F |
|---|---|
| IUPAC Name | 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-hydroxy-4-oxoquinoline-3-carboxylic acid |
| InChIKey | IRASTQSQRDRSEH-ZUZCIYMTSA-N |
| INCHI | 1S/C20H22FN3O4/c21-14-6-12-16(24(11-3-4-11)8-13(18(12)25)20(27)28)19(26)17(14)23-7-10-2-1-5-22-15(10)9-23/h6,8,10-11,15,22,26H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1 |
| Isomeric SMILES | C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3O)N(C=C(C4=O)C(=O)O)C5CC5)F |
| PubChem CID | 57370112 |
| Molecular Weight | 387.41 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Quinoline carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoline carboxylic acids |
| Alternative Parents | Fluoroquinolones Haloquinolines Hydroquinolones Hydroxyquinolines Aminoquinolines and derivatives 8-hydroxyquinolines Hydroquinolines Pyridinecarboxylic acids Pyrrolopyridines M-fluorophenols Dialkylarylamines 1-hydroxy-4-unsubstituted benzenoids Piperidines Aryl fluorides Pyrrolidines Vinylogous amides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Dialkylamines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline-3-carboxylic acid - Fluoroquinolone - Aminoquinoline - Dihydroquinolone - Haloquinoline - Hydroxyquinoline - 8-hydroxyquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Pyrrolopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 3-fluorophenol - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyridine - Piperidine - Aryl fluoride - Aryl halide - Vinylogous amide - Heteroaromatic compound - Pyrrolidine - Tertiary amine - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
| External Descriptors | Not available |
| Molecular Weight | 387.400 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 3 |
| Exact Mass | 387.159 Da |
| Monoisotopic Mass | 387.159 Da |
| Topological Polar Surface Area | 93.100 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 712.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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