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(CNCCC4=CC(=C(C=C4)OC)OC)O |
|---|---|
| IUPAC Name | 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropyl]-3-methyl-1-oxopyrido[1,2-a]benzimidazole-4-carbonitrile |
| InChIKey | UKODZCPBLGXUJN-UHFFFAOYSA-N |
| INCHI | 1S/C26H28N4O4/c1-17-12-25(32)30-22-7-5-4-6-21(22)29(26(30)20(17)14-27)16-19(31)15-28-11-10-18-8-9-23(33-2)24(13-18)34-3/h4-9,12-13,19,28,31H,10-11,15-16H2,1-3H3 |
| Molecular Weight | 460.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | Phenethylamines Benzimidazoles Imidazo[1,2-a]pyridines Phenoxy compounds Anisoles Alkyl aryl ethers Pyridinones Aralkylamines Methylpyridines N-substituted imidazoles Heteroaromatic compounds 1,2-aminoalcohols Secondary alcohols Lactams Nitriles Azacyclic compounds Dialkylamines Organic oxides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | O-dimethoxybenzene - Dimethoxybenzene - Phenethylamine - Imidazo[1,2-a]pyridine - Benzimidazole - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Methylpyridine - Pyridinone - Aralkylamine - Pyridine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Secondary alcohol - 1,2-aminoalcohol - Lactam - Secondary aliphatic amine - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Carbonitrile - Nitrile - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
| External Descriptors | Not available |
| Molecular Weight | 460.500 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 9 |
| Exact Mass | 460.211 Da |
| Monoisotopic Mass | 460.211 Da |
| Topological Polar Surface Area | 98.100 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 862.000 |
| 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-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile , CAS No.831241-19-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)