(6，11-Dihydro-5H-dibenzo[b，e]azepin-6-yl)methanamine fumarate - ≥95% , CAS No.127785-96-0

CAS: 127785-96-0 Cat. No.: M691792 Molecular Weight: 340.4 EC Number: 685-627-3 PubChem CID: 11537409

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=CC=CC=C2C(NC3=CC=CC=C31)CN.C(=CC(=O)O)C(=O)O
• IUPAC Name: (E)-but-2-enedioic acid;6,11-dihydro-5H-benzo[c][1]benzazepin-6-ylmethanamine
• InChIKey: IUQYGXGUFNMQGL-WLHGVMLRSA-N
• INCHI: 1S/C15H16N2.C4H4O4/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)17-15;5-3(6)1-2-4(7)8/h1-8,15,17H,9-10,16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
• Isomeric SMILES: C1C2=CC=CC=C2C(NC3=CC=CC=C31)CN.C(=C/C(=O)O)\C(=O)O
• PubChem CID: 11537409
• Molecular Weight: 340.4

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: Secondary alkylarylamines Azepines Aralkylamines Unsaturated fatty acids Dicarboxylic acids and derivatives Benzenoids Quaternary ammonium salts Carboxylic acid salts Carboxylic acids Azacyclic compounds Organic zwitterions Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Dibenzazepine - Azepine - Secondary aliphatic/aromatic amine - Aralkylamine - Dicarboxylic acid or derivatives - Unsaturated fatty acid - Fatty acyl - Fatty acid - Benzenoid - Quaternary ammonium salt - Carboxylic acid salt - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Primary amine - Amine - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - 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: 340.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 340.142 Da
• Monoisotopic Mass: 340.142 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 372.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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