2-[4-(2-Methoxyphenyl)piperazin-1-yl]acetonitrile , CAS No.92043-13-5

CAS: 92043-13-5 Cat. No.: M1302831 Peso molecular: 231.29 Número EC: 888-058-0

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1N2CCN(CC2)CC#N
• IUPAC Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]acetonitrile
• InChIKey: CMNAMTJQXKKSGP-UHFFFAOYSA-N
• INCHI: 1S/C13H17N3O/c1-17-13-5-3-2-4-12(13)16-10-8-15(7-6-14)9-11-16/h2-5H,7-11H2,1H3
• Peso molecular: 231.29

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 Methoxyanilines Aminophenyl ethers Phenoxy compounds Methoxybenzenes Dialkylarylamines Anisoles N-alkylpiperazines Alkyl aryl ethers Trialkylamines Alpha-aminonitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Methoxyaniline - Aminophenyl ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Anisole - Phenol ether - N-alkylpiperazine - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Alpha-aminonitrile - Ether - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - 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: 231.290 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 231.137 Da
• Monoisotopic Mass: 231.137 Da
• Topological Polar Surface Area: 39.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 278.000
• 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