1-(5-Chloro-2,4-dimethoxyphenyl)piperidin-4-one - ≥95% , CAS No.250718-99-1

CAS: 250718-99-1 Cat. No.: C988853 PubChem CID: 24707781

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: COC1=CC(=C(C=C1N2CCC(=O)CC2)Cl)OC
• IUPAC Name: 1-(5-chloro-2,4-dimethoxyphenyl)piperidin-4-one
• InChIKey: YBERZWFCQPHSOK-UHFFFAOYSA-N
• INCHI: 1S/C13H16ClNO3/c1-17-12-8-13(18-2)11(7-10(12)14)15-5-3-9(16)4-6-15/h7-8H,3-6H2,1-2H3
• Isómeros SMILES: COC1=CC(=C(C=C1N2CCC(=O)CC2)Cl)OC
• CAS alternativo: 250718-99-1
• PubChem CID: 24707781

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Dimethoxybenzenes Methoxyanilines Aminophenyl ethers Phenoxy compounds Dialkylarylamines Anisoles Piperidinones Chlorobenzenes Alkyl aryl ethers Aryl chlorides Cyclic ketones Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - M-dimethoxybenzene - Dimethoxybenzene - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Chlorobenzene - Halobenzene - Piperidinone - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclic ketone - Tertiary amine - Ketone - Azacycle - Ether - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Amine - Carbonyl group - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine 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: 269.720 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.082 Da
• Monoisotopic Mass: 269.082 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 290.000
• 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