5-formylpyridine-2-carboxylic acid

• ChemBase ID: 802721
• Molecular Formular: C7H5NO3
• Molecular Mass: 151.1195
• Monoisotopic Mass: 151.02694303
• SMILES: n1c(ccc(c1)C=O)C(=O)O
• Canonical SMILES: O=Cc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C7H5NO3/c9-4-5-1-2-6(7(10)11)8-3-5/h1-4H,(H,10,11)
• InChIKey: HBNWKIVJXHRLQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-formylpyridine-2-carboxylic acid
• Synonyms: 5-FORMYL-2-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 53574-58-6

CALCULATED PROPERTIES

• Acid pKa: 0.8123375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4084477
• LogD (pH = 7.4): -2.8328698
• Log P: -0.22281243
• Molar Refractivity: 37.3693 cm^3
• Polarizability: 13.748881 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%