2,6-dimethylpyridine-3-carbaldehyde

• ChemBase ID: 89112
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(c(ccc1C)C=O)C
• Canonical SMILES: Cc1nc(C)ccc1C=O
• InChI: InChI=1S/C8H9NO/c1-6-3-4-8(5-10)7(2)9-6/h3-5H,1-2H3
• InChIKey: XTCAIKSFUUMBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylpyridine-3-carbaldehyde
• IUPAC Traditional name: 2,6-dimethylpyridine-3-carbaldehyde
• Synonyms: 2,6-Dimethylpyridine-3-carboxaldehyde; 2,6-Dimethyl-3-formylpyridine; 2,6-Dimethylnicotinaldehyde; 2,6-Dimethylpyridine-3-carbaldehyde; 2,6-DIMETHYL-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 650141-20-1
• MDL Number: MFCD03265780
• PubChem SID: 162075996
• PubChem CID: 2784753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41694474
• LogD (pH = 7.4): 0.7249845
• Log P: 0.73081607
• Molar Refractivity: 39.6681 cm^3
• Polarizability: 14.852655 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%; 98%