≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | CCOC(=O)C(C#N)NC(=O)C |
|---|---|
| IUPAC Name | ethyl 2-acetamido-2-cyanoacetate |
| InChIKey | SLIRLABNGAZSHX-UHFFFAOYSA-N |
| INCHI | 1S/C7H10N2O3/c1-3-12-7(11)6(4-8)9-5(2)10/h6H,3H2,1-2H3,(H,9,10) |
| Isomeric SMILES | CCOC(=O)C(C#N)NC(=O)C |
| WGK Germany | 3 |
| Molecular Weight | 170.17 |
| Beilstein | 879845 |
| Reaxy-Rn | 879845 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879845&ln= |
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 Acetamides Secondary carboxylic acid amides Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Acetamide - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic 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 |
| Melt Point(°C) | 125-130°C |
|---|---|
| Molecular Weight | 170.170 g/mol |
| XLogP3 | -0.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Exact Mass | 170.069 Da |
| Monoisotopic Mass | 170.069 Da |
| Topological Polar Surface Area | 79.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 228.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
C2619597