6-oxo-1,6-dihydropyridine-3-carbaldehyde

• ChemBase ID: 801034
• Molecular Formular: C6H5NO2
• Molecular Mass: 123.1094
• Monoisotopic Mass: 123.03202841
• SMILES: [nH]1cc(ccc1=O)C=O
• Canonical SMILES: O=Cc1ccc(=O)[nH]c1
• InChI: InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)7-3-5/h1-4H,(H,7,9)
• InChIKey: BUMAFTGGYPBHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1,6-dihydropyridine-3-carbaldehyde
• IUPAC Traditional name: 6-oxo-1H-pyridine-3-carbaldehyde
• Synonyms: 6-Oxo-1,6-dihydro-pyridine-3-carbaldehyde

Database IDs

• CAS Number: 106984-91-2

CALCULATED PROPERTIES

• Acid pKa: 10.845854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70670223
• LogD (pH = 7.4): -0.7068383
• Log P: -0.7067005
• Molar Refractivity: 33.1191 cm^3
• Polarizability: 11.885256 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%