2-[4-(4-Amino-2-fluorophenyl)-1-piperazinyl]-1-ethanol , CAS No.1155522-89-6

CAS: 1155522-89-6 Cat. No.: A1309033 Peso molecular: 239.3 PubChem CID: 43501345

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1CN(CCN1CCO)C2=C(C=C(C=C2)N)F
• IUPAC Name: 2-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]ethanol
• InChIKey: WEWVNCOLAFISFD-UHFFFAOYSA-N
• INCHI: 1S/C12H18FN3O/c13-11-9-10(14)1-2-12(11)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2
• Isómeros SMILES: C1CN(CCN1CCO)C2=C(C=C(C=C2)N)F
• PubChem CID: 43501345
• Peso molecular: 239.3

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 N-alkylpiperazines Fluorobenzenes Aryl fluorides Trialkylamines 1,2-aminoalcohols Azacyclic compounds Primary amines Primary alcohols Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Azacycle - Alkanolamine - Amine - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Primary alcohol - Primary amine - 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: 239.290 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 239.143 Da
• Monoisotopic Mass: 239.143 Da
• Topological Polar Surface Area: 52.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 234.000
• 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