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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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 | CC1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F.CS(=O)(=O)O.O |
|---|---|
| IUPAC Name | 1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid;methanesulfonic acid;hydrate |
| InChIKey | IGTHEWGRXUAFKF-NVJADKKVSA-N |
| INCHI | 1S/C23H20F2N2O4.CH4O3S.H2O/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30;1-5(2,3)4;/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30);1H3,(H,2,3,4);1H2/t11-;;/m1../s1 |
| Isomeric SMILES | C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F.CS(=O)(=O)O.O |
| PubChem CID | 157690 |
| Molecular Weight | 540.53 |
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 | Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Isoindolines Isoindoles Aralkylamines Benzenoids Vinylogous amides Sulfonyls Organosulfonic acids Alkanesulfonic acids Heteroaromatic compounds Methanesulfonates Amino acids Azacyclic compounds Carboxylic acids Dialkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Alkyl fluorides Organooxygen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Not available |
| Substituents | Quinoline-3-carboxylic acid - Dihydroquinolone - Dihydroquinoline - Isoindoline - Isoindole - Isoindole or derivatives - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aralkylamine - Benzenoid - Pyridine - Vinylogous amide - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Organic oxide - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - 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 |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 540.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 5 |
| Exact Mass | 540.138 Da |
| Monoisotopic Mass | 540.138 Da |
| Topological Polar Surface Area | 143.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 863.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 | 3 |