Methyl 2-formylisonicotinate - ≥98% , CAS No.125104-34-9

CAS: 125104-34-9 Cat. No.: M586778 Molecular Weight: 165.15

GRADE & PURITY ≥98%

Synonyms

SY105765 | Methyl 2-formylisonicotinate | DS-3519 | FLXVRBSKKVMMQQ-UHFFFAOYSA-N | AKOS016002597 | BCP15433 | MFCD14582033 | 4-Pyridinecarboxylic acid, 2-formyl-, methyl ester | METHYL 2-FORMYLPYRIDINE-4-CARBOXYLATE | SCHEMBL582011 | Methyl2-formylisonicot

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SY105765 | Methyl 2-formylisonicotinate | DS-3519 | FLXVRBSKKVMMQQ-UHFFFAOYSA-N | AKOS016002597 | BCP15433 | MFCD14582033 | 4-Pyridinecarboxylic acid, 2-formyl-, methyl ester | METHYL 2-FORMYLPYRIDINE-4-CARBOXYLATE | SCHEMBL582011 | Methyl2-formylisonicot

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=NC=C1)C=O
• IUPAC Name: methyl 2-formylpyridine-4-carboxylate
• InChIKey: FLXVRBSKKVMMQQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO3/c1-12-8(11)6-2-3-9-7(4-6)5-10/h2-5H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=NC=C1)C=O
• Alternate CAS: 125104-34-9
• Molecular Weight: 165.15
• Reaxy-Rn: 7916974
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7916974&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: Pyridine carboxaldehydes Aryl-aldehydes Methyl esters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-pyridine carboxaldehyde - Aryl-aldehyde - Heteroaromatic compound - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 165.150 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 165.043 Da
• Monoisotopic Mass: 165.043 Da
• Topological Polar Surface Area: 56.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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