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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(=C(C=C1)C)CN2C3=C(C=CC(=C3)C#N)N4CCCC4C2=O |
|---|---|
| IUPAC Name | 5-[(2,5-dimethylphenyl)methyl]-4-oxo-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile |
| InChIKey | DUXLYNDCONOMPI-UHFFFAOYSA-N |
| INCHI | 1S/C21H21N3O/c1-14-5-6-15(2)17(10-14)13-24-20-11-16(12-22)7-8-18(20)23-9-3-4-19(23)21(24)25/h5-8,10-11,19H,3-4,9,13H2,1-2H3 |
| Isomeric SMILES | CC1=CC(=C(C=C1)C)CN2C3=C(C=CC(=C3)C#N)N4CCCC4C2=O |
| PubChem CID | 5169124 |
| Molecular Weight | 331.42 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Alpha amino acids and derivatives |
| Alternative Parents | p-Xylenes Dialkylarylamines Tertiary carboxylic acid amides Pyrrolidines Lactams Nitriles Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid or derivatives - Tertiary aliphatic/aromatic amine - P-xylene - Xylene - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Pyrrolidine - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Tertiary amine - Nitrile - Carbonitrile - Azacycle - Organoheterocyclic compound - Organic oxide - Cyanide - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 331.400 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 331.168 Da |
| Monoisotopic Mass | 331.168 Da |
| Topological Polar Surface Area | 47.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 567.000 |
| 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-(2,5-Dimethylbenzyl)-4-oxo-1,2,3,3a,4,5-hexahydropyrrolo[1,2-a]quinoxaline-7-carbonitrile , CAS No.1008035-65-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)