1'-Acetyl-[1，4'-bipiperidine]-4-carboxylic acid - ≥95% , CAS No.1260843-94-4

CAS: 1260843-94-4 Cat. No.: A734862 Peso molecular: 254.33 PubChem CID: 71112570

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: -1.9

Nombres e identificadores

• Sonrisas canónicas: CC(=O)N1CCC(CC1)N2CCC(CC2)C(=O)O
• IUPAC Name: 1-(1-acetylpiperidin-4-yl)piperidine-4-carboxylic acid
• InChIKey: UALMQZFSSLRDAE-UHFFFAOYSA-N
• INCHI: 1S/C13H22N2O3/c1-10(16)14-8-4-12(5-9-14)15-6-2-11(3-7-15)13(17)18/h11-12H,2-9H2,1H3,(H,17,18)
• Isómeros SMILES: CC(=O)N1CCC(CC1)N2CCC(CC2)C(=O)O
• PubChem CID: 71112570
• Peso molecular: 254.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines
      • Subclass Piperidinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: N-acylpiperidines Aminopiperidines Tertiary carboxylic acid amides Acetamides Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - Piperidinecarboxylic acid - 4-aminopiperidine - Tertiary carboxylic acid amide - Acetamide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Amino acid - Tertiary aliphatic amine - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidinecarboxylic acids. These are compounds containing a piperidine ring which bears a carboxylic acid 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: 254.330 g/mol
• XLogP3: -1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 254.163 Da
• Monoisotopic Mass: 254.163 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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