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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 | C1COC2=CC3=NC(=C(C=C3C=C2O1)C4CC(=NN4C(=O)CCCC(=O)O)C5=CC=CC=C5)Cl |
|---|---|
| IUPAC Name | 5-[3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid |
| InChIKey | NQPHGYAUNVZCCQ-UHFFFAOYSA-N |
| INCHI | 1S/C25H22ClN3O5/c26-25-17(11-16-12-21-22(14-18(16)27-25)34-10-9-33-21)20-13-19(15-5-2-1-3-6-15)28-29(20)23(30)7-4-8-24(31)32/h1-3,5-6,11-12,14,20H,4,7-10,13H2,(H,31,32) |
| Molecular Weight | 479.9 |
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 | Haloquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Chloroquinolines |
| Alternative Parents | Benzo-1,4-dioxanes 2-halopyridines Alkyl aryl ethers Para dioxins Aryl chlorides Benzene and substituted derivatives Pyrazolines Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Chloroquinoline - Benzodioxane - Benzo-1,4-dioxane - 2-halopyridine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyridine - Para-dioxin - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrazoline - Ether - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms. |
| External Descriptors | Not available |
| Molecular Weight | 479.900 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 479.125 Da |
| Monoisotopic Mass | 479.125 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 789.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-[5-(7-chloro-2,3-dihydro[1,4]dioxino[2,3-g]quinolin-8-yl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-5-oxopentanoic acid , CAS No.442649-98-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)