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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 | CN1C=C(C2=C1C(=O)N(C(=O)N2)C3=CC=C(C=C3)F)C(=O)O |
|---|---|
| IUPAC Name | 3-(4-fluorophenyl)-5-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid |
| InChIKey | KVIMCXXJMJZCHK-UHFFFAOYSA-N |
| INCHI | 1S/C14H10FN3O4/c1-17-6-9(13(20)21)10-11(17)12(19)18(14(22)16-10)8-4-2-7(15)3-5-8/h2-6H,1H3,(H,16,22)(H,20,21) |
| Isomeric SMILES | CN1C=C(C2=C1C(=O)N(C(=O)N2)C3=CC=C(C=C3)F)C(=O)O |
| PubChem CID | 33677894 |
| Molecular Weight | 303.24 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Pyrrolopyrimidines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrrolopyrimidines |
| Alternative Parents | Pyrrole carboxylic acids Fluorobenzenes Pyrimidones Aryl fluorides N-methylpyrroles Vinylogous amides Heteroaromatic compounds Lactams Ureas Azacyclic compounds Carboxylic acids Organic oxides Organooxygen compounds Hydrocarbon derivatives Organofluorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Pyrrolopyrimidine - Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Pyrimidone - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl halide - Pyrimidine - Aryl fluoride - N-methylpyrrole - Vinylogous amide - Heteroaromatic compound - Pyrrole - Urea - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
| External Descriptors | Not available |
| Molecular Weight | 303.240 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 303.066 Da |
| Monoisotopic Mass | 303.066 Da |
| Topological Polar Surface Area | 91.600 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 506.000 |
| 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 |
![3-(4-fluorophenyl)-5-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid , CAS No.1105191-19-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)