4-metilpicolinato de etilo - ≥95% , CAS No.58997-09-4

CAS: 58997-09-4 Cat. No.: E736356 Fórmula: C₉H₁₁NO₂ Peso molecular: 165.19 PubChem CID: 12243766

GRADE & PURITY ≥95%

Storage

Armazenar a 2-8°C,Dessecado

Shipped In

Gelo húmido

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Armazenar a 2-8°C,Dessecado

Enviado em

Gelo húmido

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: CCOC(=O)C1=NC=CC(=C1)C
• IUPAC Name: ethyl 4-methylpyridine-2-carboxylate
• InChIKey: HHHQYCXALMTTRM-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-3-12-9(11)8-6-7(2)4-5-10-8/h4-6H,3H2,1-2H3
• SMILES isoméricas: CCOC(=O)C1=NC=CC(=C1)C
• PubChem CID: 12243766
• Peso molecular: 165.19

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Methylpyridines Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Methylpyridine - Heteroaromatic compound - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 165.190 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 39.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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