≥97% 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 | CCC(C(=O)OC)N(C1=NC(=NC=C1[N+](=O)[O-])Cl)C(C)C |
|---|---|
| IUPAC Name | methyl (2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)-propan-2-ylamino]butanoate |
| InChIKey | YZFOSBLUVPNFJV-MRVPVSSYSA-N |
| INCHI | 1S/C12H17ClN4O4/c1-5-8(11(18)21-4)16(7(2)3)10-9(17(19)20)6-14-12(13)15-10/h6-8H,5H2,1-4H3/t8-/m1/s1 |
| Isomeric SMILES | CC[C@H](C(=O)OC)N(C1=NC(=NC=C1[N+](=O)[O-])Cl)C(C)C |
| PubChem CID | 59815009 |
| Molecular Weight | 316.74 |
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 | Nitroaromatic compounds Dialkylarylamines 2-halopyrimidines Aminopyrimidines and derivatives Fatty acid esters Aryl chlorides Imidolactams Methyl esters Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organochlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alpha-amino acid ester - Nitroaromatic compound - Dialkylarylamine - Aminopyrimidine - 2-halopyrimidine - Fatty acid ester - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Imidolactam - Fatty acyl - Heteroaromatic compound - Methyl ester - Organic nitro compound - Carboxylic acid ester - C-nitro compound - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic zwitterion - Aromatic heteromonocyclic 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 | 316.740 g/mol |
|---|---|
| XLogP3 | 3.100 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 316.094 Da |
| Monoisotopic Mass | 316.094 Da |
| Topological Polar Surface Area | 101.000 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 377.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
