≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C 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.
| Pubchem Sid | 488196360 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488196360 |
| Canonical Smiles | CC1=C(C=C(C=C1)CN2CCNCC2)NC(=O)CNC3=CC(=C(C=C3)F)F.Cl.Cl.Cl |
| IUPAC Name | 2-(3,4-difluoroanilino)-N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]acetamide;trihydrochloride |
| InChIKey | WSBRAHWNJBXXJM-UHFFFAOYSA-N |
| INCHI | 1S/C20H24F2N4O.3ClH/c1-14-2-3-15(13-26-8-6-23-7-9-26)10-19(14)25-20(27)12-24-16-4-5-17(21)18(22)11-16;;;/h2-5,10-11,23-24H,6-9,12-13H2,1H3,(H,25,27);3*1H |
| Isomeric SMILES | CC1=C(C=C(C=C1)CN2CCNCC2)NC(=O)CNC3=CC(=C(C=C3)F)F.Cl.Cl.Cl |
| PubChem CID | 9848159 |
| Molecular Weight | 483.81 |
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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid amides |
| Alternative Parents | Anilides Aniline and substituted anilines Benzylamines N-arylamides Phenylmethylamines Phenylalkylamines Toluenes Fluorobenzenes N-alkylpiperazines Secondary alkylarylamines Aryl fluorides Trialkylamines Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrochlorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid amide - Anilide - Phenylmethylamine - Benzylamine - Phenylalkylamine - Aniline or substituted anilines - N-arylamide - Halobenzene - Secondary aliphatic/aromatic amine - Fluorobenzene - Aralkylamine - Toluene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Piperazine - Monocyclic benzene moiety - Benzenoid - 1,4-diazinane - Tertiary amine - Carboxamide group - Tertiary aliphatic amine - Secondary carboxylic acid amide - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Amine - Hydrochloride - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
| External Descriptors | Not available |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 B2527079 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231445 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231446 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231447 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231450 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231451 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231452 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231453 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231454 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231456 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| C23231457 | Certificate of Analysis | Jan 16, 2025 | G129554 |
| Solubility | Solvent:water, Max Conc. mg/mL: 48.38, Max Conc. mM: 100; Solvent:DMSO, Max Conc. mg/mL: 48.38, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 483.800 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 482.122 Da |
| Monoisotopic Mass | 482.122 Da |
| Topological Polar Surface Area | 56.400 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 475.000 |
| 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 | 4 |
