≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| Canonical Smiles | CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CNC3=CC=C(C=C3)C(=O)O |
|---|---|
| IUPAC Name | 4-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methylamino]benzoic acid |
| InChIKey | ADUXQWIKSOSSDH-UHFFFAOYSA-N |
| INCHI | 1S/C15H15N5O4/c1-19-12-11(13(21)20(2)15(19)24)17-10(18-12)7-16-9-5-3-8(4-6-9)14(22)23/h3-6,16H,7H2,1-2H3,(H,17,18)(H,22,23) |
| Molecular Weight | 329.310 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Xanthines |
| Alternative Parents | 6-oxopurines Aminobenzoic acids Alkaloids and derivatives Benzoic acids Phenylalkylamines Aniline and substituted anilines Benzoyl derivatives Secondary alkylarylamines Pyrimidones Vinylogous amides Imidazoles Heteroaromatic compounds Ureas Amino acids Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Organopnictogen compounds Hydrocarbon derivatives Organooxygen compounds Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Xanthine - 6-oxopurine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Purinone - Benzoic acid or derivatives - Benzoic acid - Alkaloid or derivatives - Benzoyl - Aniline or substituted anilines - Phenylalkylamine - Aralkylamine - Pyrimidone - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azole - Imidazole - Amino acid or derivatives - Urea - Lactam - Amino acid - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Amine - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
| External Descriptors | Not available |
| Molecular Weight | 329.310 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 329.112 Da |
| Monoisotopic Mass | 329.112 Da |
| Topological Polar Surface Area | 119.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 534.000 |
| 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 |
![4-{[(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)methyl]amino}benzoic acid - ≥95% , CAS No.7000-61-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)