1-(4-Bromophenyl)-2-(4-methylpiperazin-1-yl)ethanone - ≥96% , CAS No.845289-18-1

CAS: 845289-18-1 Cat. No.: B1067230 Peso molecular: 297.196 PubChem CID: 1516157

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)Br
• IUPAC Name: 1-(4-bromophenyl)-2-(4-methylpiperazin-1-yl)ethanone
• InChIKey: QUWJRLZWMBASAA-UHFFFAOYSA-N
• INCHI: 1S/C13H17BrN2O/c1-15-6-8-16(9-7-15)10-13(17)11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3
• Isómeros SMILES: CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)Br
• PubChem CID: 1516157
• Peso molecular: 297.196

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones N-methylpiperazines Bromobenzenes Aryl bromides Alpha-amino ketones Trialkylamines Azacyclic compounds Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Bromobenzene - N-alkylpiperazine - N-methylpiperazine - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Alpha-aminoketone - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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: 297.190 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 296.052 Da
• Monoisotopic Mass: 296.052 Da
• Topological Polar Surface Area: 23.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 256.000
• 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