4-Chloro-3-(4-methylpiperazin-1-YL)phenol - ≥95% , CAS No.177489-11-1

CAS: 177489-11-1 Cat. No.: C970999 Peso molecular: 226.700 Número EC: 812-945-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CN1CCN(CC1)C2=C(C=CC(=C2)O)Cl
• IUPAC Name: 4-chloro-3-(4-methylpiperazin-1-yl)phenol
• InChIKey: RDWCODLWDARAGP-UHFFFAOYSA-N
• INCHI: 1S/C11H15ClN2O/c1-13-4-6-14(7-5-13)11-8-9(15)2-3-10(11)12/h2-3,8,15H,4-7H2,1H3
• Peso molecular: 226.700

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 m-Aminophenols P-chlorophenols Dialkylarylamines Aniline and substituted anilines N-methylpiperazines Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Trialkylamines Azacyclic compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminophenol - M-aminophenol - 4-halophenol - 4-chlorophenol - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - N-methylpiperazine - N-alkylpiperazine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - 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: 226.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 226.087 Da
• Monoisotopic Mass: 226.087 Da
• Topological Polar Surface Area: 26.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 207.000
• 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