≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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 | CCC(CC)OC1C=C(CC2C1N2)C(=O)OCC |
|---|---|
| IUPAC Name | ethyl (1R,5R,6R)-5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylate |
| InChIKey | HPKPKUHYXGQYRO-JHJVBQTASA-N |
| INCHI | 1S/C14H23NO3/c1-4-10(5-2)18-12-8-9(14(16)17-6-3)7-11-13(12)15-11/h8,10-13,15H,4-7H2,1-3H3/t11-,12-,13-/m1/s1 |
| Isomeric SMILES | CCC(CC)O[C@@H]1C=C(C[C@@H]2[C@H]1N2)C(=O)OCC |
| PubChem CID | 10220648 |
| Molecular Weight | 253.34 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Azepines |
| Alternative Parents | Enoate esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Dialkyl ethers Aziridines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Azepine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Amino acid or derivatives - Carboxylic acid ester - Aziridine - Carboxylic acid derivative - Dialkyl ether - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. |
| External Descriptors | Not available |
| Molecular Weight | 253.340 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 253.168 Da |
| Monoisotopic Mass | 253.168 Da |
| Topological Polar Surface Area | 57.500 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 336.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 3 |
| 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 |
![(1R,5R,6R)-5-(1-Ethylpropoxy)-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic Acid Ethyl Ester - ≥95% , CAS No.204255-02-7](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)