6-Iodo-5-methoxypyridine-2-carboxylic acid - ≥95% , CAS No.154497-83-3

CAS: 154497-83-3 Cat. No.: I710246 Molecular Weight: 279.03 PubChem CID: 7471968

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 1.4

Names and Identifiers

• Canonical Smiles: COC1=C(N=C(C=C1)C(=O)O)I
• IUPAC Name: 6-iodo-5-methoxypyridine-2-carboxylic acid
• InChIKey: RAGBMWMAUGDAJG-UHFFFAOYSA-N
• INCHI: 1S/C7H6INO3/c1-12-5-3-2-4(7(10)11)9-6(5)8/h2-3H,1H3,(H,10,11)
• Isomeric SMILES: COC1=C(N=C(C=C1)C(=O)O)I
• PubChem CID: 7471968
• Molecular Weight: 279.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives
        • Level5 Pyridinecarboxylic acids
          • Level6 Pyridine-2-carboxylic acids
            • Level7 5-alkoxy-2-carboxypyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Pyridinecarboxylic acids - Pyridine-2-carboxylic acids
• Direct Parent: 5-alkoxy-2-carboxypyrimidines
• Alternative Parents: Polyhalopyridines O-alkylpyrimidines Methylpyridines Hydroxypyridines Heterocyclic fatty acids Halogenated fatty acids Alkyl aryl ethers 2-halopyridines Secondary ketimines Heteroaromatic compounds Vinyl iodides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Iodoalkenes Carboxylic acids Azacyclic compounds Organopnictogen compounds Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-alkoxy-2-carboxypyrimidine - O-alkylpyrimidine - Polyhalopyridine - 2-halopyridine - Methylpyridine - Hydroxypyridine - Heterocyclic fatty acid - Halogenated fatty acid - Alkyl aryl ether - Fatty acyl - Heteroaromatic compound - Secondary ketimine - Ketimine - Azacycle - Iodoalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl iodide - Vinyl halide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 5-alkoxy-2-carboxypyrimidines. These are pyrimidine-2-carboxylic acids that carry an alkoxy substituent at the 5-position of the pyridine ring.
• 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: 279.030 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 278.939 Da
• Monoisotopic Mass: 278.939 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 176.000
• 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