1-(4-Methoxyphenyl)-2-piperazin-1-ylethanone - ≥98% , CAS No.438487-09-3

CAS: 438487-09-3 Cat. No.: M1019666 Peso molecular: 234.290

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=C(C=C1)C(=O)CN2CCNCC2
• IUPAC Name: 1-(4-methoxyphenyl)-2-piperazin-1-ylethanone
• InChIKey: IQMABXSRCNBIQC-UHFFFAOYSA-N
• INCHI: 1S/C13H18N2O2/c1-17-12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
• Peso molecular: 234.290

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: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles N-alkylpiperazines Alkyl aryl ethers Alpha-amino ketones Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Alkyl aryl ether - N-alkylpiperazine - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Piperazine - Alpha-aminoketone - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary aliphatic amine - Organoheterocyclic compound - Ether - Secondary amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxide - Organonitrogen compound - 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: 234.290 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 234.137 Da
• Monoisotopic Mass: 234.137 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 244.000
• 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