2-amino-N-(2-oxoazepan-3-yl)benzamide - ≥95% , CAS No.159970-38-4

CAS: 159970-38-4 Cat. No.: A1339557 Peso molecular: 247.29

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1CCNC(=O)C(C1)NC(=O)C2=CC=CC=C2N
• IUPAC Name: 2-amino-N-(2-oxoazepan-3-yl)benzamide
• InChIKey: LPKBXZPNZBXSNO-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O2/c14-10-6-2-1-5-9(10)12(17)16-11-7-3-4-8-15-13(11)18/h1-2,5-6,11H,3-4,7-8,14H2,(H,15,18)(H,16,17)
• Peso molecular: 247.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: Anthranilamides 2-aminobenzamides Caprolactams Benzoyl derivatives Aniline and substituted anilines Azepanes Vinylogous amides Secondary carboxylic acid amides Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Aminobenzamide - Anthranilamide - Aminobenzoic acid or derivatives - 2-aminobenzamide - Benzamide - Benzoic acid or derivatives - Aniline or substituted anilines - Benzoyl - Caprolactam - Azepane - Benzenoid - Monocyclic benzene moiety - Vinylogous amide - Secondary carboxylic acid amide - Lactam - Carboxamide group - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Amine - Primary amine - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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

Propiedades químicas y físicas

• Peso molecular: 247.290 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.132 Da
• Monoisotopic Mass: 247.132 Da
• Topological Polar Surface Area: 84.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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