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

CAS: 6317-97-1 Cat. No.: E194308 分子式: C₈H₈N₂O₆ 分子量: 228.16

グレード＆純度 ≥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

仕様

同義語

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

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

カノニカル・スマイル

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)

異性体SMILES

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

分子量

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
    • 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 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
• 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: 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

よくある質問

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.