≥98% 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 | CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)CCCCC4=CNC5=C4C=C(C=C5)C#N.Cl.Cl |
|---|---|
| IUPAC Name | ethyl 5-[4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate;dihydrochloride |
| InChIKey | IUIWYNHWHWFSDU-UHFFFAOYSA-N |
| INCHI | 1S/C28H30N4O3.2ClH/c1-2-34-28(33)27-17-22-16-23(7-9-26(22)35-27)32-13-11-31(12-14-32)10-4-3-5-21-19-30-25-8-6-20(18-29)15-24(21)25;;/h6-9,15-17,19,30H,2-5,10-14H2,1H3;2*1H |
| Isomeric SMILES | CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCN(CC3)CCCCC4=CNC5=C4C=C(C=C5)C#N.Cl.Cl |
| PubChem CID | 11249738 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
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 | 3-alkylindoles Benzofurans Furoic acid esters Dialkylarylamines Aralkylamines N-alkylpiperazines Substituted pyrroles Benzenoids Heteroaromatic compounds Trialkylamines Carboxylic acid esters Amino acids and derivatives Nitriles Azacyclic compounds Oxacyclic compounds Hydrochlorides Organic oxides Organooxygen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-arylpiperazine - 3-alkylindole - Furoic acid ester - Benzofuran - Indole - Indole or derivatives - Furoic acid or derivatives - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - Aralkylamine - Substituted pyrrole - Benzenoid - Furan - Pyrrole - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Nitrile - Carbonitrile - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Cyanide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrochloride - Aromatic heteropolycyclic 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 | 543.500 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 542.185 Da |
| Monoisotopic Mass | 542.185 Da |
| Topological Polar Surface Area | 85.500 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 761.000 |
| 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 | 3 |
