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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 | CCOC(=O)C1=C(N=C2C=C(C=CC2=C1)Br)C(=O)OCC |
|---|---|
| IUPAC Name | diethyl 7-bromoquinoline-2,3-dicarboxylate |
| InChIKey | TWIQBJPCMUMTST-UHFFFAOYSA-N |
| INCHI | 1S/C15H14BrNO4/c1-3-20-14(18)11-7-9-5-6-10(16)8-12(9)17-13(11)15(19)21-4-2/h5-8H,3-4H2,1-2H3 |
| Isomeric SMILES | CCOC(=O)C1=C(N=C2C=C(C=CC2=C1)Br)C(=O)OCC |
| PubChem CID | 17039596 |
| Molecular Weight | 352.18 |
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 | Haloquinolines |
| Alternative Parents | Pyridinecarboxylic acids Dicarboxylic acids and derivatives Benzenoids Aryl bromides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Haloquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as haloquinolines. These are compounds containing a quinoline moiety, which is substituted at one or more ring positions by n halogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 352.180 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Exact Mass | 351.011 Da |
| Monoisotopic Mass | 351.011 Da |
| Topological Polar Surface Area | 65.500 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 390.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
