Ethyl 2-hydroxy-5-nitronicotinate - ≥98% , CAS No.156896-54-7

CAS: 156896-54-7 Cat. No.: E181779 Peso molecular: 212.2

GRADE & PURITY ≥98%

Synonyms

Ethyl 5-nitro-2-oxo-1,2-dihydropyridine-3-carboxylate | ethyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate | MFCD10699720 | FT-0682912 | AKOS015856394 | ETHYL2-HYDROXY-5-NITRONICOTINATE | BF-0712 | DTXSID40566175 | J-520756 | Ethyl 2-hydroxy-5-nitronicotinate

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 5-nitro-2-oxo-1, 2-dihydropyridine-3-carboxylate | ethyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate | MFCD10699720 | FT-0682912 | AKOS015856394 | ETHYL2-HYDROXY-5-NITRONICOTINATE | BF-0712 | DTXSID40566175 | J-520756 | Ethyl 2-hydroxy-5-nitronicotinate

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC(=CNC1=O)[N+](=O)[O-]
• IUPAC Name: ethyl 5-nitro-2-oxo-1H-pyridine-3-carboxylate
• InChIKey: FRPVIVOIVRFMPE-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O5/c1-2-15-8(12)6-3-5(10(13)14)4-9-7(6)11/h3-4H,2H2,1H3,(H,9,11)
• Isómeros SMILES: CCOC(=O)C1=CC(=CNC1=O)[N+](=O)[O-]
• Peso molecular: 212.2
• Reaxy-Rn: 6809361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6809361&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 Nitroaromatic compounds Pyridinones Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides Organic salts Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Nitroaromatic compound - Dihydropyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Carboxylic acid ester - Lactam - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic salt - Organic nitrogen compound - Organic cation - 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

• Peso molecular: 212.160 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 212.043 Da
• Monoisotopic Mass: 212.043 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 377.000
• 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