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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 | CN1C2=CC=CC=C2N=C1C3=CC4=C(C(=C(C=C4)O)CN5CCCCC5)OC3=O |
|---|---|
| IUPAC Name | 7-hydroxy-3-(1-methylbenzimidazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one |
| InChIKey | ONSWFSMTLCWFGK-UHFFFAOYSA-N |
| INCHI | 1S/C23H23N3O3/c1-25-19-8-4-3-7-18(19)24-22(25)16-13-15-9-10-20(27)17(21(15)29-23(16)28)14-26-11-5-2-6-12-26/h3-4,7-10,13,27H,2,5-6,11-12,14H2,1H3 |
| Molecular Weight | 389.4 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Coumarins and derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Coumarins and derivatives |
| Alternative Parents | 1-benzopyrans Benzimidazoles Aralkylamines Pyranones and derivatives Phenoxides Piperidines N-substituted imidazoles Quaternary ammonium salts Heteroaromatic compounds Lactones Trialkylamines Oxacyclic compounds Azacyclic compounds Organic oxides Organooxygen compounds Hydrocarbon derivatives Organic salts Organic zwitterions |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - 1-benzopyran - Benzimidazole - Phenoxide - Pyranone - Aralkylamine - N-substituted imidazole - Piperidine - Pyran - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Quaternary ammonium salt - Lactone - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
| External Descriptors | Not available |
| Molecular Weight | 389.400 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 389.174 Da |
| Monoisotopic Mass | 389.174 Da |
| Topological Polar Surface Area | 67.600 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 647.000 |
| 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 |
