≥95% 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 | CCOC(=O)CC(C1=CC2=C(C=C1)OCO2)N.Cl |
|---|---|
| IUPAC Name | ethyl 3-amino-3-(1,3-benzodioxol-5-yl)propanoate;hydrochloride |
| InChIKey | NKQHQIJWIYNEIX-UHFFFAOYSA-N |
| INCHI | 1S/C12H15NO4.ClH/c1-2-15-12(14)6-9(13)8-3-4-10-11(5-8)17-7-16-10;/h3-5,9H,2,6-7,13H2,1H3;1H |
| Isomeric SMILES | CCOC(=O)CC(C1=CC2=C(C=C1)OCO2)N.Cl |
| Molecular Weight | 273.7 |
| Reaxy-Rn | 3749235 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3749235&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 |
| Direct Parent | Beta amino acids and derivatives |
| Alternative Parents | Benzodioxoles Fatty acid esters Aralkylamines Benzenoids Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organopnictogen compounds Organic oxides Organic chloride salts Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Beta amino acid or derivatives - Benzodioxole - Fatty acid ester - Aralkylamine - Benzenoid - Fatty acyl - Carboxylic acid ester - Acetal - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic chloride salt - Organic salt - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organopnictogen compound - Hydrochloride - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 273.710 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 273.077 Da |
| Monoisotopic Mass | 273.077 Da |
| Topological Polar Surface Area | 70.800 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 271.000 |
| 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 |
![3-Amino-3-benzo[1,3]dioxol-5-yl-propionic acid ethyl ester, HCl - ≥95% CAS No(149498-94-2) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/A/1/A181620.png)