≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C,Protected from light,Desiccated Ships Wet ice 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.
| ALogP | 2.4 |
|---|
| Canonical Smiles | CC1=CC(=C(C(=C1)C(=O)OC)N)C |
|---|---|
| IUPAC Name | methyl 2-amino-3,5-dimethylbenzoate |
| InChIKey | XRCRCNXSQYQLAQ-UHFFFAOYSA-N |
| INCHI | 1S/C10H13NO2/c1-6-4-7(2)9(11)8(5-6)10(12)13-3/h4-5H,11H2,1-3H3 |
| Isomeric SMILES | CC1=CC(=C(C(=C1)C(=O)OC)N)C |
| PubChem CID | 10702497 |
| Molecular Weight | 179.22 |
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 | Not available |
| Direct Parent | Benzoic acid esters |
| Alternative Parents | Aminobenzoic acids and derivatives m-Xylenes Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Xylene - M-xylene - Vinylogous amide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 179.220 g/mol |
|---|---|
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 179.095 Da |
| Monoisotopic Mass | 179.095 Da |
| Topological Polar Surface Area | 52.300 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 193.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
