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 | CN(CCCN1CCC2=CC(=C(C=C2CC1=O)O)OC)CC3CC4=CC(=C(C=C34)OC)OC |
|---|---|
| IUPAC Name | 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7-hydroxy-8-methoxy-2,5-dihydro-1H-3-benzazepin-4-one |
| InChIKey | BMPIAMMIUINAOW-HXUWFJFHSA-N |
| INCHI | 1S/C26H34N2O5/c1-27(16-20-10-19-13-24(32-3)25(33-4)15-21(19)20)7-5-8-28-9-6-17-12-23(31-2)22(29)11-18(17)14-26(28)30/h11-13,15,20,29H,5-10,14,16H2,1-4H3/t20-/m1/s1 |
| Isomeric SMILES | CN(CCCN1CCC2=CC(=C(C=C2CC1=O)O)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC |
| Molecular Weight | 454.56 |
| Reaxy-Rn | 55825517 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=55825517&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzazepines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzazepines |
| Alternative Parents | Anisoles Azepines Aralkylamines Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Tertiary carboxylic acid amides Trialkylamines Lactams Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzazepine - Anisole - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Azepine - Aralkylamine - Phenol - Benzenoid - Tertiary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom). |
| External Descriptors | Not available |
| Molecular Weight | 454.600 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 454.247 Da |
| Monoisotopic Mass | 454.247 Da |
| Topological Polar Surface Area | 71.500 Ų |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Complexity | 648.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| 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 |
