4,6-dimethylpyridine-2-carbaldehyde

• ChemBase ID: 815938
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1c(cc(cc1C)C)C=O
• Canonical SMILES: O=Cc1cc(C)cc(n1)C
• InChI: InChI=1S/C8H9NO/c1-6-3-7(2)9-8(4-6)5-10/h3-5H,1-2H3
• InChIKey: DHZPRCWNSJMCCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5439-01-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6650351
• LogD (pH = 7.4): 1.7856275
• Log P: 1.7874104
• Molar Refractivity: 39.7326 cm^3
• Polarizability: 14.855429 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%