Cas no 61547-30-6 (3-Pyridinecarboxylic acid, 4-formyl-5-hydroxy-6-methyl-)

3-Pyridinecarboxylic acid, 4-formyl-5-hydroxy-6-methyl- structure
61547-30-6 structure
Product Name:3-Pyridinecarboxylic acid, 4-formyl-5-hydroxy-6-methyl-
CAS No:61547-30-6
MF:C8H7NO4
MW:181.145482301712
CID:475336
PubChem ID:21853672
Update Time:2025-04-19

3-Pyridinecarboxylic acid, 4-formyl-5-hydroxy-6-methyl- Chemical and Physical Properties

Names and Identifiers

    • 3-Pyridinecarboxylic acid, 4-formyl-5-hydroxy-6-methyl-
    • 4-formyl-5-hydroxy-6-methylpyridine-3-carboxylic acid
    • 4-formyl-5-hydroxy-6-methylnicotinicacid
    • 61547-30-6
    • 4-formyl-5-hydroxy-6-methylnicotinic acid
    • AKOS006313650
    • DTXSID40618789
    • Inchi: 1S/C8H7NO4/c1-4-7(11)6(3-10)5(2-9-4)8(12)13/h2-3,11H,1H3,(H,12,13)
    • InChI Key: BLBJTRZEROSXEO-UHFFFAOYSA-N
    • SMILES: OC1C(C)=NC=C(C(=O)O)C=1C=O

Computed Properties

  • Exact Mass: 181.03751
  • Monoisotopic Mass: 181.03750770g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 2
  • Complexity: 218
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.4
  • Topological Polar Surface Area: 87.5?2

Experimental Properties

  • PSA: 87.49
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