6-Hydroxynicotinic acid ethyl ester - ≥95% , CAS No.18617-50-0

CAS: 18617-50-0 Cat. No.: H182312 Fórmula: C₈H₉NO₃ Peso molecular: 167.2 Número CE: 970-605-0

GRADE & PURITY ≥95%

Synonyms

Ethyl 6-hydroxynicotinate|18617-50-0|6-HYDROXYNICOTINIC ACID ETHYL ESTER|ethyl 6-oxo-1,6-dihydropyridine-3-carboxylate|ethyl 6-hydroxypyridine-3-carboxylate|ethyl 6-oxo-1H-pyridine-3-carboxylate|MFCD08460993|Ethyl6-hydroxynicotinate|6-Hydroxy-nicotinicaci

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 6-hydroxynicotinate | 18617-50-0 | 6-HYDROXYNICOTINIC ACID ETHYL ESTER | ethyl 6-oxo-1,6-dihydropyridine-3-carboxylate | ethyl 6-hydroxypyridine-3-carboxylate | ethyl 6-oxo-1H-pyridine-3-carboxylate | MFCD08460993 | Ethyl6-hydroxynicotinate | 6-Hydroxy-nicotinicaci

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

504758359

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504758359

Sorrisos canónicos

CCOC(=O)C1=CNC(=O)C=C1

IUPAC Name

ethyl 6-oxo-1H-pyridine-3-carboxylate

InChIKey

YYNSXKLGLKOLQZ-UHFFFAOYSA-N

INCHI

1S/C8H9NO3/c1-2-12-8(11)6-3-4-7(10)9-5-6/h3-5H,2H2,1H3,(H,9,10)

SMILES isoméricas

CCOC(=O)C1=CNC(=O)C=C1

Peso molecular

167.2

Reaxy-Rn

137728

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=137728&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Pyridinones Vinylogous amides Heteroaromatic compounds Lactams Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Dihydropyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Lactam - Carboxylic acid ester - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing 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

Propriedades químicas e físicas

• Peso molecular: 167.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 265.000
• 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