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

CAS: 156896-54-7 Cat. No.: E181779 分子式: C₈H₈N₂O₅ 分子量: 212.2

グレード＆純度 ≥98%

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

CCOC(=O)C1=CC(=CNC1=O)[N+](=O)[O-]

分子量

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
    • 分類 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% 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 156896-54-7, the molecular formula is C8H8N2O5, and the molecular weight is 212.2 g/mol. InChIKey FRPVIVOIVRFMPE-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.