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)N(C(=N2)CN3CCN(CC3)C4=CC=CC=C4F)CC(=O)OC |
|---|---|
| IUPAC Name | methyl 2-[8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate |
| InChIKey | JRGOEPSDJDAGSQ-UHFFFAOYSA-N |
| INCHI | 1S/C21H25FN6O4/c1-24-19-18(20(30)25(2)21(24)31)28(13-17(29)32-3)16(23-19)12-26-8-10-27(11-9-26)15-7-5-4-6-14(15)22/h4-7H,8-13H2,1-3H3 |
| Molecular Weight | 444.500 |
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 | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Alpha amino acid esters |
| Alternative Parents | N-arylpiperazines Phenylpiperazines Xanthines 6-oxopurines Alkaloids and derivatives Dialkylarylamines Aniline and substituted anilines Fluorobenzenes Aralkylamines N-alkylpiperazines Pyrimidones N-substituted imidazoles Aryl fluorides Methyl esters Vinylogous amides Heteroaromatic compounds Trialkylamines Lactams Ureas Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid ester - Phenylpiperazine - N-arylpiperazine - Xanthine - 6-oxopurine - Purinone - Imidazopyrimidine - Purine - Alkaloid or derivatives - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - Pyrimidone - Aralkylamine - N-alkylpiperazine - 1,4-diazinane - N-substituted imidazole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Piperazine - Pyrimidine - Benzenoid - Methyl ester - Imidazole - Heteroaromatic compound - Azole - Vinylogous amide - Lactam - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Urea - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. |
| External Descriptors | Not available |
| Molecular Weight | 444.500 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 444.192 Da |
| Monoisotopic Mass | 444.192 Da |
| Topological Polar Surface Area | 91.200 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 733.000 |
| 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 |
![methyl (8-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate , CAS No.838899-16-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)