1-(3-Methylbenzoyl)piperidine-2-carboxylic acid - ≥97% , CAS No.1102896-88-7

CAS: 1102896-88-7 Cat. No.: M952842 Peso molecular: 247.28 PubChem CID: 16772323

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=CC=C1)C(=O)N2CCCCC2C(=O)O
• IUPAC Name: 1-(3-methylbenzoyl)piperidine-2-carboxylic acid
• InChIKey: DIDOKOLOHVIZJC-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3/c1-10-5-4-6-11(9-10)13(16)15-8-3-2-7-12(15)14(17)18/h4-6,9,12H,2-3,7-8H2,1H3,(H,17,18)
• Isómeros SMILES: CC1=CC(=CC=C1)C(=O)N2CCCCC2C(=O)O
• PubChem CID: 16772323
• Peso molecular: 247.28

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 N-acyl-alpha amino acids N,N-dialkyl-m-toluamides Piperidinecarboxylic acids Benzamides Heterocyclic fatty acids N-acyl amines Tertiary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-benzoylpiperidine - N-benzoylpiperidine - N-acyl-alpha amino acid or derivatives - N-acyl-alpha-amino acid - N,n-dialkyl-m-toluamide - Alpha-amino acid or derivatives - M-toluamide - Toluamide - Piperidinecarboxylic acid - N-acyl-piperidine - Benzoic acid or derivatives - Benzamide - Heterocyclic fatty acid - Fatty acyl - Fatty acid - Piperidine - N-acyl-amine - Tertiary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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: 247.290 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 247.121 Da
• Monoisotopic Mass: 247.121 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 329.000
• 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