4,6-Dihidroxinicotinato de etilo - ≥96% , CAS No.6975-44-6

CAS: 6975-44-6 Cat. No.: E156129 Peso molecular: 183.16 Número EC: 811-815-3

GRADE & PURITY ≥96%

Synonyms

1,6-Dihydro-4-hydroxy-6-oxo-3-pyridinecarboxylic acid ethyl ester | ethyl 4,6-dihydroxynicotinate | NSC22486 | NSC-22486 | A848646 | J-520954 | Ethyl4,6-dihydroxynicotinate | IDI1_018818 | 4, 6-Dihydroxynicotinic acid ethyl ester | 4,6-Dihydroxynicotinic

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

1, 6-Dihydro-4-hydroxy-6-oxo-3-pyridinecarboxylic acid ethyl ester | ethyl 4, 6-dihydroxynicotinate | NSC22486 | NSC-22486 | A848646 | J-520954 | Ethyl4, 6-dihydroxynicotinate | IDI1_018818 | 4, 6-Dihydroxynicotinic acid ethyl ester | 4, 6-Dihydroxynicotinic

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488201687
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201687
• Sonrisas canónicas: CCOC(=O)C1=CNC(=O)C=C1O
• IUPAC Name: ethyl 4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• InChIKey: QDHHLXABEXNRJX-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO4/c1-2-13-8(12)5-4-9-7(11)3-6(5)10/h3-4H,2H2,1H3,(H2,9,10,11)
• Isómeros SMILES: CCOC(=O)C1=CNC(=O)C=C1O
• Peso molecular: 183.16
• Reaxy-Rn: 14452091
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14452091&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dihydropyridinecarboxylic acids and derivatives Pyridinones Hydroxypyridines Vinylogous amides Vinylogous acids 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 - Hydroxypyridine - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - 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
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 214 °C(dec.)
• Peso molecular: 183.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.053 Da
• Monoisotopic Mass: 183.053 Da
• Topological Polar Surface Area: 75.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 303.000
• 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