Piperidin-4-yl acetate hydrochloride - ≥98% , CAS No.94886-04-1

CAS: 94886-04-1 Cat. No.: P1057374 Peso molecular: 179.65 Número EC: 973-057-0 PubChem CID: 12694334

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)OC1CCNCC1.Cl
• IUPAC Name: piperidin-4-yl acetate;hydrochloride
• InChIKey: UDSMCVVEFKCVIM-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO2.ClH/c1-6(9)10-7-2-4-8-5-3-7;/h7-8H,2-5H2,1H3;1H
• Isómeros SMILES: CC(=O)OC1CCNCC1.Cl
• PubChem CID: 12694334
• Peso molecular: 179.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Piperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidines
• Alternative Parents: Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Carbonyl group - Hydrochloride - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
• 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: 179.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 179.071 Da
• Monoisotopic Mass: 179.071 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 119.000
• 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: 2

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