≥98%(HPLC) 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.
CID2858522
| Canonical Smiles | CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C |
|---|---|
| IUPAC Name | 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone |
| InChIKey | CYCGGKILBWERDJ-UHFFFAOYSA-N |
| INCHI | 1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30) |
| Isomeric SMILES | CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C |
| WGK Germany | 3 |
| Molecular Weight | 465.63 |
| Reaxy-Rn | 19491791 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19491791&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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenylpropanes Benzimidazoles Benzoyl derivatives Aryl alkyl ketones Secondary alkylarylamines Phenols N-substituted imidazoles Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Alkanolamines Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyl-phenylketone - Benzimidazole - Phenylpropane - Benzoyl - Aryl alkyl ketone - Phenol - Secondary aliphatic/aromatic amine - Aminoimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Alkanolamine - Secondary amine - Azacycle - Organoheterocyclic compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Alcohol - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| 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 |
|---|---|---|---|
 B2519164 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519165 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519166 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519167 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519168 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519169 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519170 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| B2519171 | Certificate of Analysis | Sep 19, 2024 | C127807 |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 9.31, Max Conc. mM: 20; Solvent:ethanol, Max Conc. mg/mL: 9.31, Max Conc. mM: 20 |
|---|---|
| Molecular Weight | 465.600 g/mol |
| XLogP3 | 7.200 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 9 |
| Exact Mass | 465.299 Da |
| Monoisotopic Mass | 465.299 Da |
| Topological Polar Surface Area | 87.400 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 661.000 |
| 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 |
