3-(2-Bromophenyl)piperazin-2-one - ≥95% , CAS No.1246548-54-8

CAS: 1246548-54-8 Cat. No.: B1276096 Peso molecular: 255.11 Número EC: 160-414-3

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: C1CNC(=O)C(N1)C2=CC=CC=C2Br
• IUPAC Name: 3-(2-bromophenyl)piperazin-2-one
• InChIKey: MUQXZTVVAQKOSH-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrN2O/c11-8-4-2-1-3-7(8)9-10(14)13-6-5-12-9/h1-4,9,12H,5-6H2,(H,13,14)
• Peso molecular: 255.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: Alpha amino acid amides Bromobenzenes Aralkylamines Aryl bromides Secondary carboxylic acid amides Lactams Dialkylamines Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid amide - Phenylpiperazine - Alpha-amino acid or derivatives - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Lactam - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Amine - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 255.110 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.005 Da
• Monoisotopic Mass: 254.005 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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