1-Benzylazepane-2，5-dione - ≥95% , CAS No.154195-30-9

CAS: 154195-30-9 Cat. No.: B732937 Peso molecular: 217.27 PubChem CID: 46942288

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CC(=O)N(CCC1=O)CC2=CC=CC=C2
• IUPAC Name: 1-benzylazepane-2,5-dione
• InChIKey: CTOCTUGUWVAJRP-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c15-12-6-7-13(16)14(9-8-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• Isómeros SMILES: C1CC(=O)N(CCC1=O)CC2=CC=CC=C2
• PubChem CID: 46942288
• Peso molecular: 217.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Lactams
      • Subclass Caprolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Lactams
• Subclass: Caprolactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Caprolactams
• Alternative Parents: Azepanes Benzene and substituted derivatives Tertiary carboxylic acid amides Tertiary amines Cyclic ketones Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Caprolactam - Azepane - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Cyclic ketone - Tertiary amine - Ketone - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
• 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

Propiedades químicas y físicas

• Peso molecular: 217.260 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 37.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 269.000
• 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