for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1=CC(=O)N2C3=CC=CC=C3N(C2=C1C#N)CC(CNC4=CC=C(C=C4)F)O |
|---|---|
| IUPAC Name | 5-[3-(4-fluoroanilino)-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile |
| InChIKey | VSKLTZJWJBADNP-UHFFFAOYSA-N |
| INCHI | 1S/C22H19FN4O2/c1-14-10-21(29)27-20-5-3-2-4-19(20)26(22(27)18(14)11-24)13-17(28)12-25-16-8-6-15(23)7-9-16/h2-10,17,25,28H,12-13H2,1H3 |
| Molecular Weight | 390.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Imidazo[1,2-a]pyridines Aniline and substituted anilines Phenylalkylamines Secondary alkylarylamines Fluorobenzenes Methylpyridines Pyridinones N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Lactams Secondary alcohols 1,2-aminoalcohols Nitriles Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Imidazo[1,2-a]pyridine - Aniline or substituted anilines - Phenylalkylamine - Fluorobenzene - Halobenzene - Pyridinone - Secondary aliphatic/aromatic amine - Methylpyridine - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Pyridine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Secondary alcohol - 1,2-aminoalcohol - Lactam - Azacycle - Secondary amine - Carbonitrile - Nitrile - Organonitrogen compound - Alcohol - Organooxygen compound - Organic nitrogen compound - Amine - Cyanide - Organic oxide - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| Molecular Weight | 390.400 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 390.149 Da |
| Monoisotopic Mass | 390.149 Da |
| Topological Polar Surface Area | 79.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 762.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-{3-[(4-Fluorophenyl)amino]-2-hydroxypropyl}-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.850735-61-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)