5-hydroxy-2-methoxypyridine-4-carbaldehyde

• ChemBase ID: 814076
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(ncc1O)OC)C=O
• Canonical SMILES: COc1ncc(c(c1)C=O)O
• InChI: InChI=1S/C7H7NO3/c1-11-7-2-5(4-9)6(10)3-8-7/h2-4,10H,1H3
• InChIKey: GRJJLRLFOQLVKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methoxypyridine-4-carbaldehyde
• IUPAC Traditional name: 5-hydroxy-2-methoxypyridine-4-carbaldehyde
• Synonyms: 5-hydroxy-2-methoxyisonicotinaldehyde

Database IDs

• CAS Number: 867267-28-5

CALCULATED PROPERTIES

• Acid pKa: 8.137988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2502964
• LogD (pH = 7.4): 1.1800256
• Log P: 1.2512966
• Molar Refractivity: 39.2427 cm^3
• Polarizability: 14.517054 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%