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.
A selective 5-HT1A serotonin receptor antagonist that crosses the blood-brain barrier.
| Canonical Smiles | COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)I.Cl |
|---|---|
| IUPAC Name | 4-iodo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-N-pyridin-2-ylbenzamide;hydrochloride |
| InChIKey | PBPBIDMIRMWUCI-UHFFFAOYSA-N |
| INCHI | 1S/C25H27IN4O2.ClH/c1-32-23-7-3-2-6-22(23)29-17-14-28(15-18-29)16-19-30(24-8-4-5-13-27-24)25(31)20-9-11-21(26)12-10-20;/h2-13H,14-19H2,1H3;1H |
| Isomeric SMILES | COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4=CC=C(C=C4)I.Cl |
| PubChem CID | 11957651 |
| Molecular Weight | 542.413646 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Phenylpiperazines |
| Alternative Parents | N-arylpiperazines 4-halobenzoic acids and derivatives Benzamides Aminophenyl ethers Methoxyanilines Benzoyl derivatives Dialkylarylamines Anisoles Methoxybenzenes Phenoxy compounds Iodobenzenes N-alkylpiperazines Alkyl aryl ethers Pyridines and derivatives Imidolactams Aryl iodides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organoiodides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylpiperazine - N-arylpiperazine - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminophenyl ether - Benzoic acid or derivatives - Benzamide - Methoxyaniline - Phenol ether - Tertiary aliphatic/aromatic amine - Benzoyl - Phenoxy compound - Anisole - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - N-alkylpiperazine - Iodobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Pyridine - Benzenoid - Imidolactam - Aryl iodide - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Tertiary amine - Ether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organohalogen compound - Organoiodide - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
| External Descriptors | Not available |
| Solubility | Soluble in water: 2.4 mg/mL |
|---|---|
| Molecular Weight | 578.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 578.095 Da |
| Monoisotopic Mass | 578.095 Da |
| Topological Polar Surface Area | 48.900 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 578.000 |
| 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 | 2 |
