(4-Amino-2-chlorophenyl)(4-methylpiperazin-1-yl)methanone , CAS No.919116-51-1

CAS: 919116-51-1 Cat. No.: A1020790 Peso molecular: 253.730

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C(=O)C2=C(C=C(C=C2)N)Cl
• IUPAC Name: (4-amino-2-chlorophenyl)-(4-methylpiperazin-1-yl)methanone
• InChIKey: VGKLZDHLZKPMNI-UHFFFAOYSA-N
• INCHI: 1S/C12H16ClN3O/c1-15-4-6-16(7-5-15)12(17)10-3-2-9(14)8-11(10)13/h2-3,8H,4-7,14H2,1H3
• Peso molecular: 253.730

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Aniline and substituted anilines Benzoyl derivatives N-methylpiperazines Chlorobenzenes Aryl chlorides Vinylogous halides Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxides Primary amines Organochlorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzamide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoyl - Aniline or substituted anilines - Chlorobenzene - Halobenzene - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Vinylogous halide - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Primary amine - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organochloride - Amine - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 253.730 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 253.098 Da
• Monoisotopic Mass: 253.098 Da
• Topological Polar Surface Area: 49.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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