Ethyl 4,6-dihydroxy-5-nitronicotinate - ≥95% , CAS No.6317-97-1

CAS: 6317-97-1 Cat. No.: E194308 Formula: C₈H₈N₂O₆ Molecular Weight: 228.16

GRADE & PURITY ≥95%

Synonyms

4,6-Dihydroxy-5-nitronicotinic acid ethyl ester | SCHEMBL987100 | AKOS005073037 | Ethyl4,6-dihydroxy-5-nitronicotinate | NSC25750 | NSC-25750 | Oprea1_315269 | FT-0681306 | 4-Hydroxy-5-nitro-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid ethyl ester | Ethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4,6-Dihydroxy-5-nitronicotinic acid ethyl ester | SCHEMBL987100 | AKOS005073037 | Ethyl4,6-dihydroxy-5-nitronicotinate | NSC25750 | NSC-25750 | Oprea1_315269 | FT-0681306 | 4-Hydroxy-5-nitro-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid ethyl ester | Ethyl

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

CCOC(=O)C1=CNC(=O)C(=C1O)[N+](=O)[O-]

IUPAC Name

ethyl 4-hydroxy-5-nitro-6-oxo-1H-pyridine-3-carboxylate

InChIKey

JBTWWCUXSHUDEJ-UHFFFAOYSA-N

INCHI

1S/C8H8N2O6/c1-2-16-8(13)4-3-9-7(12)5(6(4)11)10(14)15/h3H,2H2,1H3,(H2,9,11,12)

Isomeric SMILES

CCOC(=O)C1=CNC(=O)C(=C1O)[N+](=O)[O-]

Molecular Weight

228.16

Reaxy-Rn

20070875

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20070875&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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 Hydroxypyridines Vinylogous amides Vinylogous acids Heteroaromatic compounds Carboxylic acid esters Lactams Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dihydropyridinecarboxylic acid derivative - Pyridine carboxylic acid - Nitroaromatic compound - Dihydropyridine - Hydroxypyridine - Pyridinone - Hydropyridine - Heteroaromatic compound - Vinylogous amide - Vinylogous acid - Carboxylic acid ester - Lactam - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 228.160 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 228.038 Da
• Monoisotopic Mass: 228.038 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 417.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). 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 6317-97-1, the molecular formula is C8H8N2O6, and the molecular weight is 228.16 g/mol. InChIKey JBTWWCUXSHUDEJ-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.