6-Methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine - ≥95% , CAS No.90047-53-3

CAS: 90047-53-3 Cat. No.: M1357716 EC Number: 818-400-6 PubChem CID: 13853358

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC2=C1CCNCC2
• IUPAC Name: 6-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
• InChIKey: XLOJPRJMBDTXTC-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO/c1-13-11-4-2-3-9-5-7-12-8-6-10(9)11/h2-4,12H,5-8H2,1H3
• Isomeric SMILES: COC1=CC=CC2=C1CCNCC2
• Alternate CAS: 90047-53-3
• PubChem CID: 13853358

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines

• 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 Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Anisole - Phenol ether - Alkyl aryl ether - Azepine - Aralkylamine - Benzenoid - Secondary amine - Ether - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 177.240 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.115 Da
• Monoisotopic Mass: 177.115 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 160.000
• 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