≥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 | COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC |
|---|---|
| IUPAC Name | dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propanedioate |
| InChIKey | SALNWJHEVGXTER-UHFFFAOYSA-N |
| INCHI | 1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17) |
| Isomeric SMILES | COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC |
| Alternate CAS | 172529-93-0 |
| PubChem CID | 9949313 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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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 | Purines and purine derivatives |
| Alternative Parents | Aminopyrimidines and derivatives Halopyrimidines Fatty acid esters 1,3-dicarbonyl compounds Aryl chlorides N-substituted imidazoles Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Organochlorides Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Purine - Aminopyrimidine - Halopyrimidine - Fatty acid ester - N-substituted imidazole - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Fatty acyl - 1,3-dicarbonyl compound - Pyrimidine - Imidazole - Azole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Amino acid or derivatives - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Primary amine - Organic nitrogen compound - Amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. |
| External Descriptors | Not available |
| Molecular Weight | 327.720 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 327.073 Da |
| Monoisotopic Mass | 327.073 Da |
| Topological Polar Surface Area | 122.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 410.000 |
| 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 |
![1,3-Dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate - ≥95% CAS No(172529-93-0) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/D/1/D1054145.jpg)