3-Carbethoxy-4-piperidone hydrochloride - ≥98% , CAS No.4644-61-5

CAS: 4644-61-5 Cat. No.: C113897 Molecular Weight: 207.65 EC Number: 225-073-8

GRADE & PURITY ≥98%

Synonyms

ethyl 4-oxopiperidine-3-carboxylate hydrogen chloride | 3-CARBETHOXY-4-PIPERIDONE HCl | EINECS 225-073-8 | FT-0604465 | InChI=1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H | SCHEMBL443973 | AMY12129 | EN300-260645 | NSC74467 | NSC-74467 | PB25923 | RTYXWL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 4-oxopiperidine-3-carboxylate hydrogen chloride | 3-CARBETHOXY-4-PIPERIDONE HCl | EINECS 225-073-8 | FT-0604465 | InChI=1/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H, 5H2, 1H | SCHEMBL443973 | AMY12129 | EN300-260645 | NSC74467 | NSC-74467 | PB25923 | RTYXWL

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187404
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187404
• Canonical Smiles: CCOC(=O)C1CNCCC1=O.Cl
• IUPAC Name: ethyl 4-oxopiperidine-3-carboxylate;hydrochloride
• InChIKey: RTYXWLMQWSFXNI-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
• Isomeric SMILES: CCOC(=O)C1CNCCC1=O.Cl
• Molecular Weight: 207.65
• Reaxy-Rn: 3711279
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3711279&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinones 1,3-dicarbonyl compounds Cyclic ketones Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Piperidinone - 1,3-dicarbonyl compound - Cyclic ketone - Ketone - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Hydrochloride - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Moisture sensitive
• Melt Point(°C): 169-175°C
• Molecular Weight: 207.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 207.066 Da
• Monoisotopic Mass: 207.066 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 191.000
• 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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