3-hydroxy-2-methylpyridine-4-carbaldehyde

• ChemBase ID: 799172
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(c(c(ncc1)C)O)C=O
• Canonical SMILES: O=Cc1ccnc(c1O)C
• InChI: InChI=1S/C7H7NO2/c1-5-7(10)6(4-9)2-3-8-5/h2-4,10H,1H3
• InChIKey: DVFATWQSLSDUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-methylpyridine-4-carbaldehyde
• IUPAC Traditional name: 3-hydroxy-2-methylpyridine-4-carbaldehyde
• Synonyms: 3-hydroxy-2-methylisonicotinaldehyde

Database IDs

• CAS Number: 518306-10-0

CALCULATED PROPERTIES

• Acid pKa: 8.10454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9094831
• LogD (pH = 7.4): 0.86865354
• Log P: 0.9458806
• Molar Refractivity: 37.0575 cm^3
• Polarizability: 13.719095 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%