for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | C1CN(CCN1C2=C(C(=O)N(N=C2)CC(=O)O)Cl)C(=O)OCC3=CC=CC=C3 |
|---|---|
| IUPAC Name | 2-[5-chloro-6-oxo-4-(4-phenylmethoxycarbonylpiperazin-1-yl)pyridazin-1-yl]acetic acid |
| InChIKey | QELQPUOINUEWPT-UHFFFAOYSA-N |
| INCHI | 1S/C18H19ClN4O5/c19-16-14(10-20-23(17(16)26)11-15(24)25)21-6-8-22(9-7-21)18(27)28-12-13-4-2-1-3-5-13/h1-5,10H,6-9,11-12H2,(H,24,25) |
| Isomeric SMILES | C1CN(CCN1C2=C(C(=O)N(N=C2)CC(=O)O)Cl)C(=O)OCC3=CC=CC=C3 |
| PubChem CID | 42544145 |
| Molecular Weight | 406.83 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazinanes |
| Subclass | Piperazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | N-arylpiperazines |
| Alternative Parents | Alpha amino acids and derivatives Benzyloxycarbonyls Piperazine carboxylic acids Dialkylarylamines Pyridazinones Aminopyridazines Aryl chlorides Vinylogous amides Heteroaromatic compounds Carbamate esters Amino acids Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-arylpiperazine - Alpha-amino acid or derivatives - Benzyloxycarbonyl - Piperazine-1-carboxylic acid - Dialkylarylamine - Aminopyridazine - Pyridazinone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carbamic acid ester - Tertiary amine - Amino acid or derivatives - Amino acid - Lactam - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organooxygen compound - Organohalogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organic oxide - Organic oxygen compound - Amine - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 406.800 g/mol |
|---|---|
| XLogP3 | 1.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 406.104 Da |
| Monoisotopic Mass | 406.104 Da |
| Topological Polar Surface Area | 103.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 681.000 |
| 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 |
![2-[4-{4-[(Benzyloxy)carbonyl]piperazino}-5-chloro-6-oxo-1(6H)-pyridazinyl]acetic acid , CAS No.1000018-20-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)