≥99%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Desiccated Ships Ice chest + Ice pads 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 | CN(C(CN1CCCC1)C2=CC(=CC=C2)N=C=S)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl |
|---|---|
| IUPAC Name | 2-(3,4-dichlorophenyl)-N-[(1S)-1-(3-isothiocyanatophenyl)-2-pyrrolidin-1-ylethyl]-N-methylacetamide;hydrochloride |
| InChIKey | BNWYENYHNOESCX-ZMBIFBSDSA-N |
| INCHI | 1S/C22H23Cl2N3OS.ClH/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29;/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3;1H/t21-;/m1./s1 |
| Isomeric SMILES | CN([C@H](CN1CCCC1)C2=CC(=CC=C2)N=C=S)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl |
| PubChem CID | 45073425 |
| Molecular Weight | 484.87 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Phenylacetamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylacetamides |
| Alternative Parents | Dichlorobenzenes Aralkylamines N-alkylpyrrolidines Aryl chlorides Tertiary carboxylic acid amides Trialkylamines Isothiocyanates Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organochlorides Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylacetamide - 1,2-dichlorobenzene - Chlorobenzene - Aralkylamine - Halobenzene - Aryl chloride - Aryl halide - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Isothiocyanate - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic oxygen compound - Hydrochloride - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. |
| External Descriptors | Not available |
| Solubility | Solvent:ethanol, Max Conc. mg/mL: 14.55, Max Conc. mM: 30; Solvent:DMSO, Max Conc. mg/mL: 24.24, Max Conc. mM: 50 |
|---|---|
| Molecular Weight | 484.900 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 483.071 Da |
| Monoisotopic Mass | 483.071 Da |
| Topological Polar Surface Area | 68.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 595.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
