≥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.
| Canonical Smiles | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)F |
|---|---|
| IUPAC Name | 2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid |
| InChIKey | IQPJLNVWVQKWMI-UHFFFAOYSA-N |
| INCHI | 1S/C18H15FN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24) |
| Isomeric SMILES | C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)F |
| Alternate CAS | 39545-02-3 |
| PubChem CID | 3111844 |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Benzamides - Hippuric acids and derivatives |
| Direct Parent | Hippuric acids |
| Alternative Parents | N-acyl-alpha amino acids Indolyl carboxylic acids and derivatives 3-alkylindoles 4-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Substituted pyrroles Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-alkylindole - Indole - Indole or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Substituted pyrrole - Aryl halide - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. |
| External Descriptors | Not available |
| Molecular Weight | 326.300 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 5 |
| Exact Mass | 326.107 Da |
| Monoisotopic Mass | 326.107 Da |
| Topological Polar Surface Area | 82.200 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 465.000 |
| 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 |
![2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid - ≥98% , CAS No.39545-02-3](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)