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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 | CC1CCCN(C1)CC2=C(C=CC3=C2OC(=O)C(=C3)C4=NC5=CC=CC=C5N4)O |
|---|---|
| IUPAC Name | 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]chromen-2-one |
| InChIKey | LEVIEHQOTYXYMA-UHFFFAOYSA-N |
| INCHI | 1S/C23H23N3O3/c1-14-5-4-10-26(12-14)13-17-20(27)9-8-15-11-16(23(28)29-21(15)17)22-24-18-6-2-3-7-19(18)25-22/h2-3,6-9,11,14,27H,4-5,10,12-13H2,1H3,(H,24,25) |
| Molecular Weight | 389.4 |
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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 Quaternary ammonium salts Heteroaromatic compounds Imidazoles Lactones Trialkylamines Azacyclic compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Coumarin - Benzopyran - 1-benzopyran - Benzimidazole - Phenoxide - Aralkylamine - Pyranone - Piperidine - Benzenoid - Pyran - Azole - Heteroaromatic compound - Imidazole - Quaternary ammonium salt - Lactone - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Oxacycle - Organic salt - Organooxygen compound - Organonitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - 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 | 3.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 389.174 Da |
| Monoisotopic Mass | 389.174 Da |
| Topological Polar Surface Area | 78.500 Ų |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Complexity | 653.000 |
| 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 |
![3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-2H-chromen-2-one , CAS No.315237-52-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)