≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Argon charged,Desiccated Ships Wet ice 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.
| Sonrisas canónicas | C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl.C(=O)(C(F)(F)F)O |
|---|---|
| IUPAC Name | 4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid |
| InChIKey | XTOQTRBZWZONHQ-UHFFFAOYSA-N |
| INCHI | 1S/C16H17Cl2N5O2.C2HF3O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9;3-2(4,5)1(6)7/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24);(H,6,7) |
| Isómeros SMILES | C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3Cl)Cl.C(=O)(C(F)(F)F)O |
| CAS alternativo | 1431697-85-6 |
| PubChem CID | 71576690 |
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 | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | 2-halobenzoic acids and derivatives |
| Alternative Parents | Benzamides Pyrazole-5-carboxamides 2-heteroaryl carboxamides Dichlorobenzenes Benzoyl derivatives Piperidines Aryl chlorides Vinylogous halides Vinylogous amides Alpha-halocarboxylic acids Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkylamines Carboxylic acids Alkyl fluorides Organofluorides Hydrocarbon derivatives Organochlorides Carbonyl compounds Organic oxides |
| Molecular Framework | Not available |
| Substituents | 2-halobenzoic acid or derivatives - Benzamide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Azole - Heteroaromatic compound - Vinylogous amide - Pyrazole - Vinylogous halide - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Secondary amine - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Azacycle - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Amine - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring. |
| External Descriptors | Not available |
| Peso molecular | 496.300 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Exact Mass | 495.069 Da |
| Monoisotopic Mass | 495.069 Da |
| Topological Polar Surface Area | 136.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 563.000 |
| 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 |
