≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads 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.
Benin is a potent cytostatic agent that can be used for the treatment of generalized carcinoma of the breast.
In Vitro
Benin is a cytostatic drug, but inactive in the standard plate incorporation method of Ames reversion test using four Salmonella typhimurium strains. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
Form:Solid
| Canonical Smiles | CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2 |
|---|---|
| IUPAC Name | ethyl 2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]acetate |
| InChIKey | GOZRRIWDZQPGMN-UHFFFAOYSA-N |
| INCHI | 1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19) |
| Isomeric SMILES | CCOC(=O)CNC(=O)CCCCSC1=NC=NC2=C1NC=N2 |
| Alternate CAS | 22181-94-8 |
| PubChem CID | 89617 |
| NSC Number | 172755 |
| MeSH Entry Terms | butocin;butocine;butoglycine;N-(5-(6-purinylthio)valeryl)glycine ethyl ester;NSC-172755 |
| Molecular Weight | 337.40 |
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 | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | Alpha amino acid esters 6-thiopurines Alkylarylthioethers Pyrimidines and pyrimidine derivatives N-acyl amines Imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - 6-thiopurine - Imidazopyrimidine - Purine - Aryl thioether - Alkylarylthioether - Fatty amide - N-acyl-amine - Pyrimidine - Fatty acyl - Azole - Heteroaromatic compound - Imidazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Azacycle - Sulfenyl compound - Thioether - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 337.400 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 10 |
| Exact Mass | 337.121 Da |
| Monoisotopic Mass | 337.121 Da |
| Topological Polar Surface Area | 135.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 399.000 |
| 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 |
