3-hydroxy-6-methylpyridine-2-carbaldehyde

• ChemBase ID: 270467
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: n1c(c(ccc1C)O)C=O
• Canonical SMILES: O=Cc1nc(C)ccc1O
• InChI: InChI=1S/C7H7NO2/c1-5-2-3-7(10)6(4-9)8-5/h2-4,10H,1H3
• InChIKey: RDQQJPSVWVFAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-6-methylpyridine-2-carbaldehyde
• IUPAC Traditional name: 3-hydroxy-6-methylpyridine-2-carbaldehyde
• Synonyms: 3-hydroxy-6-methylpyridine-2-carbaldehyde; 3-hydroxy-6-methyl-2-pyridinecarbaldehyde

Database IDs

• CAS Number: 66497-42-5
• MDL Number: MFCD11044356
• PubChem SID: 164326377
• PubChem CID: 12421986

CALCULATED PROPERTIES

• Acid pKa: 8.195413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5744085
• LogD (pH = 7.4): 1.5564346
• Log P: 1.6204237
• Molar Refractivity: 36.6723 cm^3
• Polarizability: 13.722406 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%