Ethyl 2-methyl-5-nitro-3-pyridinecarboxylate - ≥97% , CAS No.51984-71-5

CAS: 51984-71-5 Cat. No.: E634038 Molecular Weight: 210.19 PubChem CID: 287239

GRADE & PURITY ≥97%

Synonyms

51984-71-5 | Ethyl 2-methyl-5-nitronicotinate | ethyl 2-methyl-5-nitro-pyridine-3-carboxylate | ethyl 2-methyl-5-nitropyridine-3-carboxylate | 2-Methyl-5-nitro-nicotinic acid ethyl ester | MFCD00753850 | 3-Pyridinecarboxylic acid, 2-methyl-5-nitro-, ethyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

51984-71-5 | Ethyl 2-methyl-5-nitronicotinate | ethyl 2-methyl-5-nitro-pyridine-3-carboxylate | ethyl 2-methyl-5-nitropyridine-3-carboxylate | 2-Methyl-5-nitro-nicotinic acid ethyl ester | MFCD00753850 | 3-Pyridinecarboxylic acid, 2-methyl-5-nitro-, ethyl

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 528757335
• Canonical Smiles: CCOC(=O)C1=C(N=CC(=C1)[N+](=O)[O-])C
• IUPAC Name: ethyl 2-methyl-5-nitropyridine-3-carboxylate
• InChIKey: PBYXNPIXRRSBFZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O4/c1-3-15-9(12)8-4-7(11(13)14)5-10-6(8)2/h4-5H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N=CC(=C1)[N+](=O)[O-])C
• Alternate CAS: 51984-71-5
• PubChem CID: 287239
• NSC Number: 146799
• Molecular Weight: 210.19

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: Nitroaromatic compounds Methylpyridines Heteroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Nitroaromatic compound - Methylpyridine - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - 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: 210.190 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 210.064 Da
• Monoisotopic Mass: 210.064 Da
• Topological Polar Surface Area: 85.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• 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