7-Amino-5-methyl-5H-dibenzo[b，d]azepin-6(7H)-one - ≥98% , CAS No.213024-76-1

CAS: 213024-76-1 Cat. No.: A692676 PubChem CID: 10198626

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN1C2=CC=CC=C2C3=CC=CC=C3C(C1=O)N
• IUPAC Name: 7-amino-5-methyl-7H-benzo[d][1]benzazepin-6-one
• InChIKey: SWCIHHYNMAJVKX-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(16)15(17)18/h2-9,14H,16H2,1H3
• Isomeric SMILES: CN1C2=CC=CC=C2C3=CC=CC=C3C(C1=O)N
• PubChem CID: 10198626

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzazepines
      • Subclass Dibenzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzazepines
• Subclass: Dibenzazepines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzazepines
• Alternative Parents: Alpha amino acids and derivatives Azepines Aralkylamines Benzenoids Tertiary carboxylic acid amides Lactams Azacyclic compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzazepine - Alpha-amino acid or derivatives - Azepine - Aralkylamine - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzazepines. These are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member 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: 238.280 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 238.111 Da
• Monoisotopic Mass: 238.111 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1