2,6-dimethylpyridine-4-carbaldehyde

• ChemBase ID: 811811
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(cc(cc1C)C=O)C
• Canonical SMILES: O=Cc1cc(C)nc(c1)C
• InChI: InChI=1S/C8H9NO/c1-6-3-8(5-10)4-7(2)9-6/h3-5H,1-2H3
• InChIKey: OFIMNDTVWZPKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyridine-4-carbaldehyde
• IUPAC Traditional name: 2,6-dimethylpyridine-4-carbaldehyde
• Synonyms: 2,6-DIMETHYLPYRIDINE-4-CARBOXALDEHYDE

Database IDs

• CAS Number: 18206-06-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6804037
• LogD (pH = 7.4): 0.73014265
• Log P: 0.73081607
• Molar Refractivity: 39.6681 cm^3
• Polarizability: 14.852506 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%