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.
Dasatinib N-Oxide is an oxidative Dasatinib M5 metabolite.
| Canonical Smiles | CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CC[N+](CC4)(CCO)[O-] |
|---|---|
| IUPAC Name | N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-4-oxidopiperazin-4-ium-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide |
| InChIKey | UEFNEEZCTQCRAW-UHFFFAOYSA-N |
| INCHI | 1S/C22H26ClN7O3S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(34-17)27-18-12-19(26-15(2)25-18)29-6-8-30(33,9-7-29)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) |
| Isomeric SMILES | CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CC[N+](CC4)(CCO)[O-] |
| Molecular Weight | 504 |
| Reaxy-Rn | 11335104 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11335104&ln= |
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 |
| Class | Benzene and substituted derivatives |
| Subclass | Anilides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aromatic anilides |
| Alternative Parents | N-arylpiperazines Thiazolecarboxamides 2-heteroaryl carboxamides Dialkylarylamines 2,5-disubstituted thiazoles Toluenes Aminopyrimidines and derivatives Chlorobenzenes N-alkylpiperazines 2-amino-1,3-thiazoles Aryl chlorides Imidolactams Trialkyl amine oxides Heteroaromatic compounds Secondary carboxylic acid amides Trisubstituted amine oxides and derivatives Alkanolamines Azacyclic compounds Organic salts Organic zwitterions Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aromatic anilide - N-arylpiperazine - 2-heteroaryl carboxamide - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - Dialkylarylamine - 2,5-disubstituted 1,3-thiazole - Aminopyrimidine - Toluene - Halobenzene - N-alkylpiperazine - Chlorobenzene - Piperazine - Pyrimidine - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - 1,4-diazinane - Imidolactam - Heteroaromatic compound - Azole - Trialkyl amine oxide - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Alkanolamine - N-oxide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Trisubstituted n-oxide - Organic zwitterion - Organic salt - Amine - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Primary alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group. |
| External Descriptors | Not available |
| Melt Point(°C) | 193-195° C (dec.) |
|---|---|
| Molecular Weight | 504.000 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 7 |
| Exact Mass | 503.151 Da |
| Monoisotopic Mass | 503.151 Da |
| Topological Polar Surface Area | 150.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 687.000 |
| 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 | 1 |
