3-Chloro-4-(2-methylpiperidine-1-carbonyl)aniline - ≥95% , CAS No.926248-42-2

CAS: 926248-42-2 Cat. No.: C967296 Peso molecular: 252.74 Número EC: 102-638-6 PubChem CID: 16771406

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: CC1CCCCN1C(=O)C2=C(C=C(C=C2)N)Cl
• IUPAC Name: (4-amino-2-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
• InChIKey: PPPHIROXFGRYPL-UHFFFAOYSA-N
• INCHI: 1S/C13H17ClN2O/c1-9-4-2-3-7-16(9)13(17)11-6-5-10(15)8-12(11)14/h5-6,8-9H,2-4,7,15H2,1H3
• PubChem CID: 16771406
• Peso molecular: 252.74

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzoylpiperidines
• Alternative Parents: N-benzoylpiperidines 2-halobenzoic acids and derivatives Benzamides Chlorobenzenes N-acyl amines Vinylogous halides Tertiary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - N-acyl-piperidine - Benzoic acid or derivatives - Benzamide - Halobenzene - Chlorobenzene - Piperidine - N-acyl-amine - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl 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: 252.740 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 252.103 Da
• Monoisotopic Mass: 252.103 Da
• Topological Polar Surface Area: 46.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1