≥97% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C 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.
| Canonical Smiles | COC(=O)C12CC(C1)CN2C(=O)C3=CC=CC=C3 |
|---|---|
| IUPAC Name | methyl 2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylate |
| InChIKey | OVBIEWMDNSYDIF-UHFFFAOYSA-N |
| INCHI | 1S/C14H15NO3/c1-18-13(17)14-7-10(8-14)9-15(14)12(16)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3 |
| Isomeric SMILES | COC(=O)C12CC(C1)CN2C(=O)C3=CC=CC=C3 |
| Alternate CAS | 77422-38-9 |
| PubChem CID | 14161098 |
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 - N-acyl-alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids |
| Alternative Parents | Alpha amino acid esters Benzamides Pyrrolidine carboxylic acids N-acylpyrrolidines Benzoyl derivatives Tertiary carboxylic acid amides Methyl esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-amino acid ester - N-acyl-alpha-amino acid - Benzamide - Benzoic acid or derivatives - N-acylpyrrolidine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Methyl ester - Tertiary carboxylic acid amide - Pyrrolidine - Carboxylic acid ester - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 245.270 g/mol |
|---|---|
| XLogP3 | 1.700 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 245.105 Da |
| Monoisotopic Mass | 245.105 Da |
| Topological Polar Surface Area | 46.600 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 367.000 |
| 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 |
![methyl 2-benzoyl-2-azabicyclo[2.1.1]hexane-1-carboxylate - ≥97% CAS No(77422-38-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/M/6/M681048.jpg)