3-Ethoxycarbonyl-2-piperidone - ≥97%(HPLC) , CAS No.3731-16-6

CAS: 3731-16-6 Cat. No.: E135104 Formula: C₈H₁₃NO₃ Peso molecolare: 171.2 Beilstein Registry Number: 22(3/4)2907 Numero EC: 223-086-3

GRADE & PURITY ≥97%(HPLC)

Synonyms

C-1816 | SMR000427074 | 3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester | A823592 | BBL010649 | 3-Fluoropyridine-5-boronic acid, pinacol ester | HMS1443B02 | Ethyl 2-oxo-3-piperidinecarboxylate # | Ethyl 2-oxo-3-piperidinecarboxylate, 99% | NCGC00246350-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

C-1816 | SMR000427074 | 3-Piperidinecarboxylic acid, 2-oxo-, ethyl ester | A823592 | BBL010649 | 3-Fluoropyridine-5-boronic acid, pinacol ester | HMS1443B02 | Ethyl 2-oxo-3-piperidinecarboxylate # | Ethyl 2-oxo-3-piperidinecarboxylate, 99% | NCGC00246350-

Specifiche e purezza

≥97%(HPLC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%(HPLC)

Nomi e identificatori

• Pubchem Sid: 488187078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187078
• Sorrisi canonici: CCOC(=O)C1CCCNC1=O
• IUPAC Name: ethyl 2-oxopiperidine-3-carboxylate
• InChIKey: DUMNOWYWTAYLJN-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3/c1-2-12-8(11)6-4-3-5-9-7(6)10/h6H,2-5H2,1H3,(H,9,10)
• Isomeri SMILES: CCOC(=O)C1CCCNC1=O
• WGK Germania: 3
• Peso molecolare: 171.2
• Beilstein: 22(3/4)2907
• Reaxy-Rn: 6212
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6212&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Piperidinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Piperidinecarboxylic acids
• Alternative Parents: Piperidinones Delta lactams 1,3-dicarbonyl compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Piperidinecarboxylic acid - Delta-lactam - Piperidinone - 1,3-dicarbonyl compound - Carboxamide group - Carboxylic acid ester - Lactam - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 82 °C
• Peso molecolare: 171.190 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• 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: 1

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3731-16-6, the molecular formula is C8H13NO3, and the molecular weight is 171.2 g/mol. InChIKey DUMNOWYWTAYLJN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.