1-(4-Bromo-2-metilfenil)piperazina - ≥95% , CAS No.501903-60-2

CAS: 501903-60-2 Cat. No.: P692735 Peso molecular: 255.15 PubChem CID: 3768189

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 2.9

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)Br)N2CCNCC2
• IUPAC Name: 1-(4-bromo-2-methylphenyl)piperazine
• InChIKey: QHGLIYDUBUVNLV-UHFFFAOYSA-N
• INCHI: 1S/C11H15BrN2/c1-9-8-10(12)2-3-11(9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)Br)N2CCNCC2
• PubChem CID: 3768189
• Peso molecular: 255.15

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: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines Aminotoluenes Bromobenzenes Aryl bromides Dialkylamines Azacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Toluene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organonitrogen compound - Organohalogen compound - Organobromide - 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: 255.150 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.042 Da
• Monoisotopic Mass: 254.042 Da
• Topological Polar Surface Area: 15.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 180.000
• 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