Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride - ≥98% , CAS No.1454-53-1

CAS: 1454-53-1 Cat. No.: E115343 Peso molecular: 297.78 Beilstein Registry Number: 22(2)216 Número EC: 215-929-9

GRADE & PURITY ≥98%

Synonyms

1,4-Dioxan-2,3-diyl O,O,O',O'-tetraethyl di(phosphoromithioate) | F0001-2052 | NSC 15156 | Ethyl -1-benzyl-4-oxo-piperidine-3-carboxylate hydrochloride | Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride | Q-200107 | ethyl 4-oxo-1-(phenylmethyl)-

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Ethyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride is also known as 1-benzyl-3-ethoxycarbonyl-4-piperidone hydrochloride.

Specifications

Sinónimos

1, 4-Dioxan-2, 3-diyl O, O, O', O'-tetraethyl di(phosphoromithioate) | F0001-2052 | NSC 15156 | Ethyl -1-benzyl-4-oxo-piperidine-3-carboxylate hydrochloride | Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride | Q-200107 | ethyl 4-oxo-1-(phenylmethyl)-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488187307
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187307
• Sonrisas canónicas: CCOC(=O)C1CN(CCC1=O)CC2=CC=CC=C2.Cl
• IUPAC Name: ethyl 1-benzyl-4-oxopiperidine-3-carboxylate;hydrochloride
• InChIKey: YPFMNHZRNXPYBG-UHFFFAOYSA-N
• INCHI: 1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
• Isómeros SMILES: CCOC(=O)C1CN(CCC1=O)CC2=CC=CC=C2.Cl
• WGK Alemania: 3
• Peso molecular: 297.78
• Beilstein: 22(2)216
• Reaxy-Rn: 3918980
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3918980&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Piperidinecarboxylic acids Phenylmethylamines Benzylamines Piperidinones Aralkylamines 1,3-dicarbonyl compounds Trialkylamines Cyclic ketones Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Piperidinecarboxylic acid - Phenylmethylamine - Benzylamine - Aralkylamine - Piperidinone - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Cyclic ketone - Tertiary aliphatic amine - Tertiary amine - Ketone - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 175°C
• Peso molecular: 297.780 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 297.113 Da
• Monoisotopic Mass: 297.113 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 323.000
• 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: 2

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