≥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 | 488188247 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/488188247 |
| Canonical Smiles | C1=CC=C(C=C1)C(=O)NC(CC2=CN=CN2)C(=O)O |
| IUPAC Name | (2S)-2-benzamido-3-(1H-imidazol-5-yl)propanoic acid |
| InChIKey | AUDPUFBIVWMAED-NSHDSACASA-N |
| INCHI | 1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)/t11-/m0/s1 |
| Isomeric SMILES | C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O |
| Alternate CAS | 162757-46-2 |
| Molecular Weight | 277.29 |
| Reaxy-Rn | 27666 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27666&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 | Histidine and derivatives |
| Alternative Parents | N-acyl-alpha amino acids Hippuric acids Imidazolyl carboxylic acids and derivatives Benzoyl derivatives Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Histidine or derivatives - Hippuric acid or derivatives - Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - 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 |
Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
 D2318330 | Certificate of Analysis | Mar 13, 2023 | B153103 |
| D2318344 | Certificate of Analysis | Mar 13, 2023 | B153103 |
| D2318348 | Certificate of Analysis | Mar 13, 2023 | B153103 |
| D2318352 | Certificate of Analysis | Mar 13, 2023 | B153103 |
| D2318355 | Certificate of Analysis | Mar 13, 2023 | B153103 |
| D2318356 | Certificate of Analysis | Mar 13, 2023 | B153103 |
| Specific Rotation[α] | -47° (C=2,0.5mol/L HCl) |
|---|---|
| Molecular Weight | 259.260 g/mol |
| XLogP3 | 1.000 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 259.096 Da |
| Monoisotopic Mass | 259.096 Da |
| Topological Polar Surface Area | 95.100 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 329.000 |
| 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 |
