for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal Check lot-specific COA for exact specifications.
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.
| Sonrisas canónicas | CN1C2=C(C=C(N2CC3=CC=CC=C3)C(=O)O)C(=O)N(C1=O)C |
|---|---|
| IUPAC Name | 7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid |
| InChIKey | SVWLLUUJATVFFE-UHFFFAOYSA-N |
| INCHI | 1S/C16H15N3O4/c1-17-13-11(14(20)18(2)16(17)23)8-12(15(21)22)19(13)9-10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,21,22) |
| Isómeros SMILES | CN1C2=C(C=C(N2CC3=CC=CC=C3)C(=O)O)C(=O)N(C1=O)C |
| CAS alternativo | 1086386-28-8 |
| PubChem CID | 46741420 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Pyrrolopyrimidines |
| Subclass | Pyrrolo[2,3-d]pyrimidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolo[2,3-d]pyrimidines |
| Alternative Parents | Pyrrole 2-carboxylic acids Pyrimidones Substituted pyrroles Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Ureas Lactams Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrrolo[2,3-d]pyrimidine - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Lactam - Urea - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions. |
| External Descriptors | Not available |
| Peso molecular | 313.310 g/mol |
|---|---|
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 313.106 Da |
| Monoisotopic Mass | 313.106 Da |
| Topological Polar Surface Area | 82.900 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 517.000 |
| 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 |
![7-benzyl-1,3-dimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid , CAS No.1086386-28-8](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)