≥98% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Normal 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.
| Pubchem Sid | 504768757 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504768757 |
| Canonical Smiles | CC(=O)NC(CC1=CN=CN1)C(=O)O.O |
| IUPAC Name | 2-acetamido-3-(1H-imidazol-5-yl)propanoic acid;hydrate |
| InChIKey | PSWSDQRXCOJSFC-UHFFFAOYSA-N |
| INCHI | 1S/C8H11N3O3.H2O/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6;/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14);1H2 |
| Isomeric SMILES | CC(=O)NC(CC1=CN=CN1)C(=O)O.O |
| Alternate CAS | 10101-30-1 |
| PubChem CID | 18668507 |
| Molecular Weight | 197.19 |
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 | Histidine and derivatives |
| Alternative Parents | N-acyl-alpha amino acids Imidazolyl carboxylic acids and derivatives Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Histidine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Imidazolyl carboxylic acid derivative - Azole - Imidazole - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Solubility | insoluble in water. |
|---|---|
| Melt Point(°C) | 152 °C |
| Molecular Weight | 215.210 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 215.091 Da |
| Monoisotopic Mass | 215.091 Da |
| Topological Polar Surface Area | 96.100 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 232.000 |
| 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 | 2 |
D2102175